diff --git a/regtest/.gitignore b/regtest/.gitignore
index 9bb59b56bf762ea30b1c0c1666d4194b80ae4f65..4add3ec0cecde432f6eb73e3c968707bebdb4ecd 100644
--- a/regtest/.gitignore
+++ b/regtest/.gitignore
@@ -9,6 +9,7 @@
 !/basic
 !/crystallization
 !/eds
+!/drr
 !/mapping
 !/multicolvar
 !/secondarystructure
diff --git a/regtest/drr/Makefile b/regtest/drr/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..42480767ae852294cf2d7269ac5a1c16064d1849
--- /dev/null
+++ b/regtest/drr/Makefile
@@ -0,0 +1,2 @@
+include ../scripts/module.make
+
diff --git a/regtest/drr/rt-eabf/Makefile b/regtest/drr/rt-eabf/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/drr/rt-eabf/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/drr/rt-eabf/ala12_trajectory.xyz b/regtest/drr/rt-eabf/ala12_trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ddf508adda823167b0ab6b2a0e0bdd87cdbf3fa4
--- /dev/null
+++ b/regtest/drr/rt-eabf/ala12_trajectory.xyz
@@ -0,0 +1,1608 @@
+132
+ 100. 100. 100.
+HH31   -0.9105   -0.2402   2.1804
+CH3   -0.893   -0.3352   2.2308
+HH32   -0.9504   -0.3501   2.3223
+HH33   -0.9067   -0.4173   2.1604
+C   -0.745   -0.3303   2.2659
+O   -0.6909   -0.2213   2.2834
+N   -0.6812   -0.4475   2.2683
+H   -0.7324   -0.5304   2.2418
+CA   -0.5397   -0.4597   2.2969
+HA   -0.4882   -0.386   2.2353
+CB   -0.5075   -0.4366   2.4443
+HB1   -0.401   -0.4351   2.4674
+HB2   -0.5438   -0.5144   2.5114
+HB3   -0.5561   -0.3425   2.4701
+C   -0.4909   -0.5948   2.2466
+O   -0.4728   -0.6129   2.1264
+N   -0.4848   -0.6965   2.3328
+H   -0.5121   -0.679   2.4285
+CA   -0.4722   -0.8399   2.3159
+HA   -0.3768   -0.8522   2.2645
+CB   -0.4609   -0.909   2.4515
+HB1   -0.376   -0.8709   2.5082
+HB2   -0.451   -1.0142   2.4246
+HB3   -0.5489   -0.9125   2.5158
+C   -0.5753   -0.906   2.2256
+O   -0.5359   -0.9754   2.1321
+N   -0.7036   -0.8865   2.2568
+H   -0.704   -0.8063   2.3182
+CA   -0.8201   -0.9234   2.1789
+HA   -0.7869   -0.9845   2.0949
+CB   -0.9165   -0.9957   2.2726
+HB1   -0.8633   -1.0787   2.319
+HB2   -1.0099   -1.0329   2.2305
+HB3   -0.94   -0.9257   2.3527
+C   -0.8724   -0.7907   2.1258
+O   -0.8269   -0.6846   2.1676
+N   -0.9566   -0.7899   2.0221
+H   -0.963   -0.8819   1.981
+CA   -0.9923   -0.6793   1.9356
+HA   -1.0138   -0.5948   2.0009
+CB   -0.8791   -0.6404   1.8409
+HB1   -0.8531   -0.7143   1.7651
+HB2   -0.7859   -0.629   1.8963
+HB3   -0.8983   -0.5483   1.7859
+C   -1.1178   -0.7047   1.8532
+O   -1.1516   -0.8217   1.8366
+N   -1.1927   -0.6054   1.8049
+H   -1.1603   -0.5097   1.8052
+CA   -1.324   -0.6259   1.7469
+HA   -1.3121   -0.716   1.6866
+CB   -1.4367   -0.6396   1.8489
+HB1   -1.5329   -0.6504   1.799
+HB2   -1.4356   -0.5552   1.9178
+HB3   -1.4135   -0.7227   1.9155
+C   -1.3632   -0.5087   1.6582
+O   -1.3364   -0.3936   1.6918
+N   -1.4207   -0.5433   1.5428
+H   -1.4289   -0.644   1.5399
+CA   -1.4898   -0.458   1.4482
+HA   -1.5364   -0.3792   1.5074
+CB   -1.3891   -0.38   1.3642
+HB1   -1.4478   -0.3098   1.3049
+HB2   -1.3232   -0.4434   1.3048
+HB3   -1.3289   -0.3155   1.4282
+C   -1.5946   -0.517   1.3549
+O   -1.7154   -0.5054   1.3744
+N   -1.5477   -0.6023   1.2635
+H   -1.4472   -0.6108   1.2571
+CA   -1.6137   -0.7083   1.1902
+HA   -1.7209   -0.703   1.2095
+CB   -1.5913   -0.6901   1.0403
+HB1   -1.6476   -0.6072   0.9975
+HB2   -1.6105   -0.7811   0.9835
+HB3   -1.4837   -0.6728   1.042
+C   -1.5549   -0.8405   1.2374
+O   -1.4368   -0.8711   1.2226
+N   -1.6457   -0.9114   1.3049
+H   -1.7362   -0.8674   1.3143
+CA   -1.6134   -1.0157   1.4001
+HA   -1.7002   -1.0541   1.4537
+CB   -1.5583   -1.1305   1.316
+HB1   -1.4572   -1.0975   1.2918
+HB2   -1.6217   -1.1496   1.2294
+HB3   -1.5599   -1.2271   1.3664
+C   -1.5269   -0.9591   1.5119
+O   -1.5214   -0.8375   1.5293
+N   -1.4681   -1.0478   1.5924
+H   -1.4907   -1.1462   1.5897
+CA   -1.3672   -1.0148   1.691
+HA   -1.3288   -0.9136   1.678
+CB   -1.4348   -1.0169   1.8278
+HB1   -1.4897   -0.9229   1.8335
+HB2   -1.3581   -1.0251   1.9048
+HB3   -1.4889   -1.1094   1.8478
+C   -1.2514   -1.1131   1.681
+O   -1.267   -1.2212   1.6247
+N   -1.1304   -1.0734   1.7209
+H   -1.13   -0.9774   1.7523
+CA   -1.0028   -1.1384   1.6987
+HA   -1.0121   -1.2468   1.693
+CB   -0.9496   -1.1025   1.5603
+HB1   -0.8583   -1.1593   1.5421
+HB2   -0.938   -0.9942   1.5574
+HB3   -1.0131   -1.1309   1.4763
+C   -0.9012   -1.1121   1.8089
+O   -0.9298   -1.0314   1.8971
+N   -0.7836   -1.175   1.8022
+H   -0.7676   -1.243   1.7292
+CA   -0.6626   -1.1294   1.8676
+HA   -0.6953   -1.0965   1.9663
+CB   -0.5678   -1.2473   1.8875
+HB1   -0.5215   -1.271   1.7917
+HB2   -0.6285   -1.3303   1.9237
+HB3   -0.4881   -1.2167   1.9553
+C   -0.6012   -1.0138   1.7899
+O   -0.6378   -0.9893   1.6752
+N   -0.5091   -0.9417   1.8543
+H   -0.5077   -0.9637   1.9529
+CA   -0.4233   -0.8407   1.7956
+HA   -0.398   -0.8732   1.6947
+CB   -0.4967   -0.7073   1.7857
+HB1   -0.4295   -0.6295   1.7497
+HB2   -0.5447   -0.6756   1.8783
+HB3   -0.5784   -0.7235   1.7154
+C   -0.2955   -0.8248   1.8767
+O   -0.1984   -0.8964   1.8535
+N   -0.2923   -0.7389   1.9788
+H   -0.3729   -0.6821   2.0007
+CH3   -0.169   -0.7089   2.0487
+HH31   -0.1873   -0.6629   2.1459
+HH32   -0.1152   -0.6284   1.9986
+HH33   -0.1135   -0.802   2.0602
+132
+ 100. 100. 100.
+HH31   -0.0219   -1.191   1.5105
+CH3   -0.0864   -1.2406   1.5831
+HH32   -0.0847   -1.3469   1.5589
+HH33   -0.0406   -1.21   1.6772
+C   -0.2344   -1.2065   1.5741
+O   -0.2955   -1.2489   1.4762
+N   -0.2853   -1.1282   1.6694
+H   -0.2187   -1.0759   1.7245
+CA   -0.4235   -1.0892   1.6896
+HA   -0.4673   -1.0542   1.5962
+CB   -0.5079   -1.2066   1.7384
+HB1   -0.4738   -1.2388   1.8369
+HB2   -0.4883   -1.2957   1.6788
+HB3   -0.6136   -1.1803   1.7378
+C   -0.433   -0.9747   1.7893
+O   -0.3304   -0.9303   1.8405
+N   -0.5529   -0.9232   1.8176
+H   -0.6411   -0.9565   1.7815
+CA   -0.5793   -0.8156   1.9109
+HA   -0.5312   -0.8252   2.0082
+CB   -0.5207   -0.6916   1.8438
+HB1   -0.5529   -0.6865   1.7398
+HB2   -0.4118   -0.6902   1.8479
+HB3   -0.5481   -0.6027   1.9007
+C   -0.7286   -0.8068   1.9388
+O   -0.7905   -0.909   1.9103
+N   -0.7802   -0.7033   2.0056
+H   -0.7241   -0.6197   2.014
+CA   -0.9235   -0.6867   2.0193
+HA   -0.9689   -0.7394   1.9354
+CB   -0.9845   -0.7387   2.1491
+HB1   -0.9858   -0.8473   2.1587
+HB2   -1.0895   -0.7125   2.1618
+HB3   -0.9282   -0.6993   2.2338
+C   -0.96   -0.539   2.0148
+O   -0.8776   -0.4495   2.0322
+N   -1.0834   -0.5032   1.9784
+H   -1.1516   -0.5766   1.9655
+CA   -1.1361   -0.3683   1.9729
+HA   -1.0903   -0.3028   2.0469
+CB   -1.0931   -0.3114   1.838
+HB1   -0.9846   -0.3015   1.8342
+HB2   -1.1172   -0.2057   1.8269
+HB3   -1.1314   -0.3669   1.7523
+C   -1.2865   -0.3555   1.992
+O   -1.3626   -0.3572   1.8954
+N   -1.3298   -0.3484   2.1181
+H   -1.2545   -0.3521   2.1853
+CA   -1.4663   -0.3482   2.1668
+HA   -1.466   -0.3689   2.2738
+CB   -1.5284   -0.2094   2.1544
+HB1   -1.5105   -0.171   2.0539
+HB2   -1.487   -0.1423   2.2296
+HB3   -1.6336   -0.2122   2.1828
+C   -1.5362   -0.4668   2.102
+O   -1.5108   -0.585   2.1244
+N   -1.628   -0.4369   2.0098
+H   -1.6216   -0.3431   1.9729
+CA   -1.7198   -0.5246   1.9399
+HA   -1.7865   -0.5741   2.0105
+CB   -1.8031   -0.4365   1.8472
+HB1   -1.738   -0.3886   1.7741
+HB2   -1.8407   -0.3588   1.9137
+HB3   -1.8712   -0.5025   1.7934
+C   -1.6484   -0.6223   1.8476
+O   -1.6973   -0.7339   1.8316
+N   -1.5334   -0.5824   1.7928
+H   -1.5008   -0.4927   1.8256
+CA   -1.43   -0.6787   1.7604
+HA   -1.4709   -0.7646   1.7071
+CB   -1.3322   -0.6076   1.6673
+HB1   -1.2867   -0.6819   1.6018
+HB2   -1.2574   -0.5477   1.7194
+HB3   -1.3897   -0.5357   1.6089
+C   -1.3783   -0.744   1.8878
+O   -1.2754   -0.7043   1.9419
+N   -1.4516   -0.8392   1.946
+H   -1.5375   -0.8589   1.8967
+CA   -1.4193   -0.9027   2.0722
+HA   -1.4203   -0.8331   2.1561
+CB   -1.5313   -0.9937   2.1218
+HB1   -1.5108   -1.0104   2.2275
+HB2   -1.531   -1.0911   2.073
+HB3   -1.6301   -0.955   2.0969
+C   -1.283   -0.9703   2.0719
+O   -1.2277   -0.9848   2.1807
+N   -1.2428   -1.0209   1.9551
+H   -1.3033   -1.0053   1.8758
+CA   -1.1153   -1.079   1.918
+HA   -1.031   -1.0405   1.9754
+CB   -1.1265   -1.2294   1.9413
+HB1   -1.2104   -1.2731   1.8872
+HB2   -1.1258   -1.2557   2.0471
+HB3   -1.0427   -1.2859   1.9005
+C   -1.0996   -1.0657   1.7672
+O   -1.203   -1.0841   1.7033
+N   -0.9801   -1.044   1.7119
+H   -0.8965   -1.014   1.7599
+CA   -0.9585   -1.0268   1.5696
+HA   -1.0294   -1.0911   1.5176
+CB   -0.9854   -0.8843   1.5221
+HB1   -0.9327   -0.8123   1.5847
+HB2   -1.0876   -0.8467   1.5268
+HB3   -0.9545   -0.8782   1.4178
+C   -0.8182   -1.0788   1.5417
+O   -0.7196   -1.01   1.5668
+N   -0.8095   -1.1918   1.4711
+H   -0.8987   -1.2324   1.4469
+CA   -0.6941   -1.2497   1.4053
+HA   -0.6155   -1.2477   1.4807
+CB   -0.7292   -1.3942   1.3713
+HB1   -0.756   -1.4447   1.4641
+HB2   -0.6355   -1.4467   1.3525
+HB3   -0.8097   -1.4054   1.2986
+C   -0.6431   -1.158   1.295
+O   -0.717   -1.0939   1.2205
+N   -0.5104   -1.1443   1.2904
+H   -0.4543   -1.1902   1.3608
+CA   -0.445   -1.0527   1.1991
+HA   -0.5102   -1.0237   1.1167
+CB   -0.3881   -0.9292   1.2683
+HB1   -0.2911   -0.9489   1.3138
+HB2   -0.4622   -0.8818   1.3327
+HB3   -0.3719   -0.8605   1.1852
+C   -0.3321   -1.1209   1.1231
+O   -0.3217   -1.1107   1.0011
+N   -0.2494   -1.1958   1.1963
+H   -0.2773   -1.2133   1.2918
+CH3   -0.1332   -1.261   1.1392
+HH31   -0.1207   -1.2177   1.0399
+HH32   -0.1485   -1.3687   1.1463
+HH33   -0.0426   -1.2334   1.193
+132
+ 100. 100. 100.
+HH31   -1.6971   -0.7275   1.7143
+CH3   -1.7139   -0.8178   1.773
+HH32   -1.8053   -0.7888   1.8246
+HH33   -1.7367   -0.9079   1.716
+C   -1.589   -0.8338   1.8585
+O   -1.5456   -0.7458   1.9326
+N   -1.5306   -0.9516   1.8355
+H   -1.5613   -1.0011   1.753
+CA   -1.4323   -1.0036   1.9285
+HA   -1.4523   -0.9535   2.0232
+CB   -1.4528   -1.1536   1.9475
+HB1   -1.4072   -1.1914   2.0389
+HB2   -1.4099   -1.2008   1.8591
+HB3   -1.5546   -1.1883   1.9654
+C   -1.2943   -0.9511   1.8914
+O   -1.2802   -0.8546   1.8167
+N   -1.1921   -1.0212   1.9408
+H   -1.2008   -1.1194   1.9629
+CA   -1.0574   -0.9712   1.9595
+HA   -1.0534   -0.8904   2.0326
+CB   -0.9822   -1.0882   2.0223
+HB1   -0.974   -1.1813   1.9661
+HB2   -1.0313   -1.118   2.1149
+HB3   -0.8794   -1.0557   2.0384
+C   -0.9952   -0.9177   1.8312
+O   -0.9829   -0.9897   1.7324
+N   -0.9499   -0.7931   1.8473
+H   -0.9674   -0.7459   1.9349
+CA   -0.8857   -0.7188   1.7408
+HA   -0.8523   -0.7853   1.6611
+CB   -0.9939   -0.6324   1.6765
+HB1   -1.0113   -0.5442   1.7382
+HB2   -1.0787   -0.6965   1.6526
+HB3   -0.9628   -0.587   1.5824
+C   -0.7593   -0.6468   1.7854
+O   -0.766   -0.5429   1.8507
+N   -0.6453   -0.7113   1.7596
+H   -0.6646   -0.7944   1.7056
+CA   -0.5119   -0.6927   1.8131
+HA   -0.467   -0.7915   1.8035
+CB   -0.4362   -0.5878   1.732
+HB1   -0.4685   -0.4842   1.7425
+HB2   -0.4359   -0.6227   1.6288
+HB3   -0.3324   -0.5792   1.764
+C   -0.5027   -0.6592   1.9613
+O   -0.4531   -0.7414   2.038
+N   -0.5453   -0.5399   2.0034
+H   -0.5855   -0.4822   1.9309
+CA   -0.5281   -0.4855   2.1366
+HA   -0.5115   -0.5686   2.2052
+CB   -0.4163   -0.3818   2.1419
+HB1   -0.3279   -0.4238   2.094
+HB2   -0.4036   -0.3417   2.2424
+HB3   -0.448   -0.2974   2.0807
+C   -0.6608   -0.426   2.1816
+O   -0.6714   -0.3774   2.294
+N   -0.7685   -0.431   2.1028
+H   -0.754   -0.4842   2.0182
+CA   -0.9045   -0.4025   2.1438
+HA   -0.9042   -0.4044   2.2528
+CB   -0.9437   -0.2635   2.0944
+HB1   -0.8696   -0.1891   2.1236
+HB2   -1.0388   -0.2469   2.145
+HB3   -0.9441   -0.2668   1.9854
+C   -0.9958   -0.5126   2.0917
+O   -0.9507   -0.6247   2.0694
+N   -1.1251   -0.4901   2.0672
+H   -1.1656   -0.3977   2.0709
+CA   -1.2236   -0.5864   2.0224
+HA   -1.1619   -0.6659   1.9804
+CB   -1.2928   -0.6434   2.146
+HB1   -1.3652   -0.7189   2.1153
+HB2   -1.3485   -0.5717   2.2062
+HB3   -1.2123   -0.688   2.2044
+C   -1.3059   -0.5203   1.9128
+O   -1.3462   -0.4054   1.9289
+N   -1.3096   -0.5785   1.7927
+H   -1.3009   -0.6786   1.8032
+CA   -1.3674   -0.5239   1.6715
+HA   -1.4483   -0.4578   1.7027
+CB   -1.2678   -0.4304   1.6035
+HB1   -1.3028   -0.3692   1.5204
+HB2   -1.186   -0.4936   1.5687
+HB3   -1.2284   -0.3595   1.6763
+C   -1.4309   -0.6228   1.5748
+O   -1.5325   -0.5903   1.5137
+N   -1.3812   -0.7462   1.5646
+H   -1.3082   -0.771   1.6299
+CA   -1.4167   -0.8492   1.469
+HA   -1.5173   -0.8236   1.4357
+CB   -1.3122   -0.8398   1.3582
+HB1   -1.2105   -0.8307   1.3963
+HB2   -1.3282   -0.7448   1.3072
+HB3   -1.312   -0.928   1.2941
+C   -1.4251   -0.9857   1.5359
+O   -1.5352   -1.0286   1.5694
+N   -1.3168   -1.0637   1.5358
+H   -1.2321   -1.0164   1.5076
+CA   -1.3208   -1.2027   1.5765
+HA   -1.3976   -1.217   1.6525
+CB   -1.3443   -1.2888   1.4527
+HB1   -1.2606   -1.2752   1.3842
+HB2   -1.4395   -1.2688   1.4035
+HB3   -1.3432   -1.3963   1.4705
+C   -1.1884   -1.2384   1.6427
+O   -1.182   -1.2473   1.7651
+N   -1.0852   -1.2852   1.5721
+H   -1.102   -1.284   1.4725
+CA   -0.9626   -1.3498   1.6142
+HA   -0.9421   -1.3069   1.7123
+CB   -0.979   -1.5004   1.6326
+HB1   -1.0787   -1.5056   1.6763
+HB2   -0.9037   -1.5315   1.7049
+HB3   -0.969   -1.5528   1.5375
+C   -0.8413   -1.3123   1.5302
+O   -0.7807   -1.3908   1.4576
+N   -0.8114   -1.1825   1.5382
+H   -0.8614   -1.1161   1.5955
+CA   -0.6892   -1.1363   1.4755
+HA   -0.6331   -1.2176   1.4293
+CB   -0.7043   -1.0337   1.3636
+HB1   -0.6105   -1.006   1.3155
+HB2   -0.7571   -0.9465   1.4022
+HB3   -0.7592   -1.0899   1.288
+C   -0.6075   -1.0703   1.5857
+O   -0.6343   -0.9589   1.6301
+N   -0.5012   -1.1368   1.6316
+H   -0.4798   -1.229   1.5963
+CH3   -0.4047   -1.081   1.7241
+HH31   -0.3304   -1.1587   1.7419
+HH32   -0.4445   -1.0557   1.8224
+HH33   -0.3512   -0.9954   1.6829
+132
+ 100. 100. 100.
+HH31   -0.5592   -1.1429   2.5904
+CH3   -0.5419   -1.2326   2.531
+HH32   -0.4388   -1.2674   2.5251
+HH33   -0.5949   -1.3115   2.5844
+C   -0.6114   -1.2009   2.3994
+O   -0.5935   -1.2715   2.3004
+N   -0.682   -1.0876   2.3966
+H   -0.6628   -1.047   2.4871
+CA   -0.7687   -1.0263   2.2979
+HA   -0.7506   -1.0538   2.194
+CB   -0.9142   -1.0534   2.3352
+HB1   -0.9275   -1.0746   2.4413
+HB2   -0.956   -1.1352   2.2765
+HB3   -0.9767   -0.9651   2.3219
+C   -0.7532   -0.8757   2.3136
+O   -0.6846   -0.8291   2.4043
+N   -0.8119   -0.7992   2.2213
+H   -0.8752   -0.8525   2.1634
+CA   -0.8132   -0.6547   2.2318
+HA   -0.8265   -0.6267   2.3363
+CB   -0.6851   -0.5914   2.1781
+HB1   -0.6785   -0.5827   2.0697
+HB2   -0.5965   -0.6394   2.2197
+HB3   -0.6798   -0.4912   2.2206
+C   -0.9341   -0.5931   2.1627
+O   -0.9931   -0.6583   2.0768
+N   -0.9657   -0.4689   2.1999
+H   -0.8979   -0.4235   2.2593
+CA   -1.0732   -0.389   2.1444
+HA   -1.1691   -0.4227   2.1836
+CB   -1.0529   -0.2462   2.1942
+HB1   -1.1405   -0.1813   2.1947
+HB2   -0.9764   -0.2078   2.1268
+HB3   -1.0146   -0.2502   2.2962
+C   -1.0823   -0.3966   1.9926
+O   -1.1702   -0.4584   1.9329
+N   -0.9808   -0.342   1.9253
+H   -0.9156   -0.2908   1.983
+CA   -0.959   -0.3466   1.7821
+HA   -1.0356   -0.2812   1.7403
+CB   -0.8216   -0.2912   1.7454
+HB1   -0.809   -0.2708   1.6391
+HB2   -0.744   -0.3625   1.7732
+HB3   -0.8159   -0.1908   1.7875
+C   -0.9673   -0.4845   1.7182
+O   -1.0395   -0.5048   1.6208
+N   -0.8938   -0.5806   1.7746
+H   -0.8289   -0.572   1.8516
+CA   -0.8919   -0.7076   1.7048
+HA   -0.8734   -0.6998   1.5977
+CB   -0.7819   -0.8002   1.7558
+HB1   -0.6806   -0.7632   1.7402
+HB2   -0.7906   -0.9018   1.7173
+HB3   -0.7975   -0.801   1.8637
+C   -1.0239   -0.7834   1.7067
+O   -1.0485   -0.8647   1.6179
+N   -1.1043   -0.766   1.8119
+H   -1.0814   -0.6931   1.878
+CA   -1.239   -0.8175   1.8257
+HA   -1.2443   -0.9218   1.7945
+CB   -1.2723   -0.8194   1.9746
+HB1   -1.3018   -0.7234   2.0169
+HB2   -1.1817   -0.8431   2.0304
+HB3   -1.3585   -0.885   1.9866
+C   -1.3337   -0.741   1.7344
+O   -1.4179   -0.8028   1.6696
+N   -1.3093   -0.6102   1.7228
+H   -1.2381   -0.5659   1.7791
+CA   -1.368   -0.5341   1.6143
+HA   -1.4758   -0.5464   1.6253
+CB   -1.3297   -0.3877   1.6337
+HB1   -1.3757   -0.3318   1.5522
+HB2   -1.2237   -0.3636   1.6261
+HB3   -1.3728   -0.3512   1.7269
+C   -1.3461   -0.5952   1.4767
+O   -1.4427   -0.6224   1.4058
+N   -1.2237   -0.6299   1.436
+H   -1.1504   -0.5995   1.4984
+CA   -1.1788   -0.6889   1.3115
+HA   -1.2413   -0.6585   1.2274
+CB   -1.0424   -0.6259   1.2846
+HB1   -1.0129   -0.6367   1.1803
+HB2   -0.966   -0.6717   1.3475
+HB3   -1.0265   -0.5186   1.295
+C   -1.1775   -0.8411   1.3112
+O   -1.0996   -0.9066   1.2424
+N   -1.2754   -0.8974   1.3824
+H   -1.3323   -0.8375   1.4406
+CA   -1.3116   -1.0374   1.3913
+HA   -1.3866   -1.0325   1.4703
+CB   -1.3849   -1.0819   1.265
+HB1   -1.4758   -1.1402   1.2797
+HB2   -1.3222   -1.1402   1.1976
+HB3   -1.4209   -0.9967   1.2073
+C   -1.2114   -1.1341   1.4527
+O   -1.2495   -1.2007   1.5486
+N   -1.0829   -1.1379   1.4165
+H   -1.0749   -1.0628   1.3495
+CA   -0.9628   -1.2022   1.4659
+HA   -0.9482   -1.2941   1.4092
+CB   -0.8466   -1.114   1.421
+HB1   -0.845   -1.0224   1.48
+HB2   -0.853   -1.0861   1.3158
+HB3   -0.7469   -1.1521   1.4435
+C   -0.9686   -1.2251   1.6163
+O   -0.9338   -1.3299   1.6703
+N   -1.0142   -1.1274   1.695
+H   -1.0349   -1.0453   1.6399
+CA   -1.0366   -1.1216   1.838
+HA   -1.0781   -1.0228   1.8579
+CB   -1.1332   -1.2282   1.889
+HB1   -1.0756   -1.3152   1.9207
+HB2   -1.1998   -1.2512   1.8058
+HB3   -1.1976   -1.1973   1.9713
+C   -0.9086   -1.1185   1.9203
+O   -0.8966   -1.0336   2.0084
+N   -0.8131   -1.2072   1.8915
+H   -0.8236   -1.2535   1.8024
+CA   -0.6929   -1.2243   1.9706
+HA   -0.7125   -1.2471   2.0754
+CB   -0.6397   -1.3622   1.9327
+HB1   -0.5608   -1.3941   2.0009
+HB2   -0.5986   -1.3442   1.8334
+HB3   -0.7104   -1.4451   1.9307
+C   -0.5917   -1.1111   1.9593
+O   -0.5776   -1.0592   1.8488
+N   -0.5241   -1.0743   2.0684
+H   -0.509   -1.1369   2.1462
+CH3   -0.4385   -0.9574   2.0732
+HH31   -0.3708   -0.9639   1.988
+HH32   -0.3793   -0.945   2.1639
+HH33   -0.505   -0.8715   2.0646
+132
+ 100. 100. 100.
+HH31   -0.6449   -0.3264   2.5959
+CH3   -0.6716   -0.2939   2.4953
+HH32   -0.7456   -0.2145   2.506
+HH33   -0.5791   -0.2696   2.4431
+C   -0.7392   -0.4071   2.4194
+O   -0.7815   -0.3904   2.3052
+N   -0.7538   -0.5208   2.4879
+H   -0.6972   -0.516   2.5714
+CA   -0.8043   -0.6521   2.4533
+HA   -0.7293   -0.6956   2.3872
+CB   -0.8009   -0.7386   2.579
+HB1   -0.8432   -0.6853   2.6642
+HB2   -0.6993   -0.7635   2.6094
+HB3   -0.8445   -0.8383   2.5723
+C   -0.9369   -0.6421   2.3793
+O   -0.9428   -0.6916   2.267
+N   -1.0341   -0.5614   2.4226
+H   -1.0261   -0.5349   2.5197
+CA   -1.1588   -0.5343   2.354
+HA   -1.2165   -0.6268   2.3511
+CB   -1.2367   -0.4288   2.432
+HB1   -1.2557   -0.4767   2.528
+HB2   -1.3297   -0.3966   2.3851
+HB3   -1.1755   -0.3408   2.4516
+C   -1.1348   -0.4939   2.2093
+O   -1.2063   -0.5506   2.127
+N   -1.0488   -0.3992   2.1709
+H   -0.9828   -0.3616   2.2374
+CA   -1.0442   -0.3481   2.0353
+HA   -1.1468   -0.3408   1.9994
+CB   -0.9858   -0.2071   2.0364
+HB1   -0.9909   -0.1755   1.9322
+HB2   -0.8784   -0.1975   2.0527
+HB3   -1.0486   -0.1498   2.1047
+C   -0.9694   -0.4411   1.9409
+O   -1.0018   -0.4625   1.8243
+N   -0.8691   -0.5058   2.0006
+H   -0.8683   -0.4884   2.1001
+CA   -0.8028   -0.6254   1.9527
+HA   -0.7498   -0.5842   1.8669
+CB   -0.7011   -0.6673   2.0586
+HB1   -0.7281   -0.6427   2.1614
+HB2   -0.6058   -0.6154   2.0485
+HB3   -0.6785   -0.7738   2.0539
+C   -0.8888   -0.7389   1.899
+O   -0.892   -0.7601   1.778
+N   -0.973   -0.7975   1.9844
+H   -0.9579   -0.7661   2.0792
+CA   -1.0856   -0.8854   1.9602
+HA   -1.044   -0.9809   1.928
+CB   -1.1663   -0.9057   2.0881
+HB1   -1.1033   -0.9396   2.1704
+HB2   -1.2355   -0.9873   2.0673
+HB3   -1.2125   -0.8096   2.1108
+C   -1.1726   -0.8299   1.8482
+O   -1.206   -0.9034   1.7556
+N   -1.2142   -0.7032   1.8543
+H   -1.1937   -0.651   1.9382
+CA   -1.3115   -0.6502   1.7608
+HA   -1.3962   -0.7171   1.7457
+CB   -1.3599   -0.5199   1.8237
+HB1   -1.2787   -0.4472   1.8244
+HB2   -1.4003   -0.531   1.9243
+HB3   -1.4395   -0.4837   1.7585
+C   -1.2606   -0.6192   1.6207
+O   -1.3442   -0.585   1.5374
+N   -1.1318   -0.6444   1.5966
+H   -1.0849   -0.6589   1.6849
+CA   -1.0569   -0.6152   1.4761
+HA   -1.1301   -0.5804   1.4031
+CB   -0.9693   -0.4929   1.5019
+HB1   -0.8944   -0.5191   1.5767
+HB2   -1.0314   -0.4078   1.5299
+HB3   -0.9208   -0.475   1.406
+C   -0.9702   -0.7265   1.4188
+O   -0.9858   -0.7538   1.3
+N   -0.8761   -0.7812   1.496
+H   -0.865   -0.761   1.5943
+CA   -0.7712   -0.8566   1.4302
+HA   -0.8124   -0.9088   1.3438
+CB   -0.672   -0.7455   1.397
+HB1   -0.5754   -0.7805   1.3609
+HB2   -0.6499   -0.6773   1.4792
+HB3   -0.7105   -0.6865   1.3138
+C   -0.7057   -0.9621   1.5181
+O   -0.619   -1.0338   1.4684
+N   -0.7459   -0.9768   1.6445
+H   -0.8223   -0.9193   1.6772
+CA   -0.6955   -1.0817   1.7307
+HA   -0.5932   -1.1058   1.7017
+CB   -0.6949   -1.0396   1.8774
+HB1   -0.6363   -0.9506   1.9004
+HB2   -0.665   -1.1201   1.9446
+HB3   -0.7954   -1.0048   1.9012
+C   -0.7764   -1.209   1.7099
+O   -0.8675   -1.235   1.7881
+N   -0.7564   -1.27   1.5928
+H   -0.6807   -1.2315   1.5382
+CA   -0.8375   -1.3795   1.5435
+HA   -0.7954   -1.4232   1.453
+CB   -0.8438   -1.5017   1.6347
+HB1   -0.7427   -1.5381   1.6532
+HB2   -0.8946   -1.5871   1.59
+HB3   -0.8965   -1.4746   1.7262
+C   -0.9764   -1.338   1.497
+O   -1.0099   -1.3417   1.3788
+N   -1.061   -1.2936   1.5903
+H   -1.0159   -1.2567   1.6728
+CA   -1.1962   -1.2429   1.5782
+HA   -1.2476   -1.322   1.5237
+CB   -1.2634   -1.2285   1.7145
+HB1   -1.2579   -1.3268   1.7613
+HB2   -1.3652   -1.1933   1.6979
+HB3   -1.2147   -1.1504   1.7728
+C   -1.2047   -1.1164   1.494
+O   -1.1053   -1.0448   1.4844
+N   -1.3263   -1.081   1.4517
+H   -1.4055   -1.1352   1.4829
+CA   -1.3593   -0.9461   1.4103
+HA   -1.3   -0.8745   1.4673
+CB   -1.327   -0.9376   1.2614
+HB1   -1.3358   -0.8334   1.2307
+HB2   -1.4081   -0.9757   1.1993
+HB3   -1.2345   -0.9854   1.2291
+C   -1.5074   -0.9215   1.4356
+O   -1.5891   -1.0099   1.4108
+N   -1.5497   -0.8035   1.4817
+H   -1.4829   -0.7281   1.4887
+CH3   -1.6869   -0.7742   1.5179
+HH31   -1.7408   -0.8493   1.5756
+HH32   -1.7479   -0.7858   1.4283
+HH33   -1.6944   -0.6715   1.5538
+132
+ 100. 100. 100.
+HH31   -0.2653   -0.9421   2.3086
+CH3   -0.1905   -0.877   2.2632
+HH32   -0.0909   -0.8975   2.3026
+HH33   -0.1962   -0.8956   2.156
+C   -0.22   -0.7287   2.2802
+O   -0.3078   -0.6879   2.356
+N   -0.1473   -0.6465   2.2042
+H   -0.0709   -0.691   2.1554
+CA   -0.1568   -0.5047   2.1762
+HA   -0.1292   -0.4451   2.2633
+CB   -0.0447   -0.4714   2.0782
+HB1   -0.0278   -0.3637   2.0798
+HB2   -0.068   -0.4942   1.9743
+HB3   0.0542   -0.5072   2.1069
+C   -0.2963   -0.4584   2.1366
+O   -0.3495   -0.3612   2.1898
+N   -0.3622   -0.5341   2.0486
+H   -0.3242   -0.6247   2.0251
+CA   -0.493   -0.5026   1.9948
+HA   -0.5461   -0.4258   2.051
+CB   -0.4663   -0.4449   1.8561
+HB1   -0.4271   -0.3434   1.8616
+HB2   -0.5557   -0.4547   1.7944
+HB3   -0.3872   -0.4956   1.8009
+C   -0.5745   -0.6312   1.9951
+O   -0.5242   -0.7404   1.9695
+N   -0.7051   -0.616   2.018
+H   -0.7501   -0.5259   2.0093
+CA   -0.8036   -0.7221   2.0112
+HA   -0.7789   -0.7865   1.9268
+CB   -0.7935   -0.8145   2.1321
+HB1   -0.8687   -0.8928   2.1215
+HB2   -0.8286   -0.7626   2.2213
+HB3   -0.6912   -0.8516   2.1376
+C   -0.9454   -0.671   1.9903
+O   -0.978   -0.5607   2.0338
+N   -1.0361   -0.7539   1.9381
+H   -1.0063   -0.8427   1.9004
+CA   -1.1775   -0.7237   1.9279
+HA   -1.2113   -0.6778   2.0208
+CB   -1.2196   -0.6178   1.8263
+HB1   -1.1828   -0.5176   1.8485
+HB2   -1.3266   -0.5982   1.8196
+HB3   -1.1777   -0.6514   1.7315
+C   -1.26   -0.8478   1.8971
+O   -1.2037   -0.9351   1.8315
+N   -1.3797   -0.8607   1.9548
+H   -1.4218   -0.7775   1.9937
+CA   -1.4729   -0.9681   1.9272
+HA   -1.4508   -1.0055   1.8272
+CB   -1.4509   -1.0869   2.0205
+HB1   -1.4671   -1.0678   2.1266
+HB2   -1.3486   -1.1193   2.0011
+HB3   -1.5167   -1.1708   1.9978
+C   -1.6154   -0.9147   1.9286
+O   -1.6481   -0.8165   1.995
+N   -1.6977   -0.9804   1.8467
+H   -1.6504   -1.0476   1.7879
+CA   -1.8218   -0.9465   1.7799
+HA   -1.8408   -1.0393   1.726
+CB   -1.936   -0.9421   1.881
+HB1   -1.9165   -1.0118   1.9625
+HB2   -2.0277   -0.9721   1.8302
+HB3   -1.9479   -0.8426   1.9238
+C   -1.8126   -0.8356   1.676
+O   -1.8694   -0.8509   1.5681
+N   -1.7461   -0.7243   1.7078
+H   -1.7179   -0.717   1.8045
+CA   -1.713   -0.6176   1.6155
+HA   -1.7987   -0.5979   1.551
+CB   -1.6872   -0.4861   1.6883
+HB1   -1.7691   -0.4558   1.7536
+HB2   -1.6658   -0.4073   1.6161
+HB3   -1.6046   -0.5036   1.7573
+C   -1.5984   -0.6671   1.5283
+O   -1.4831   -0.6361   1.5572
+N   -1.6294   -0.7577   1.4353
+H   -1.728   -0.7794   1.4353
+CA   -1.5433   -0.86   1.3794
+HA   -1.603   -0.9342   1.3263
+CB   -1.4514   -0.8034   1.2715
+HB1   -1.3634   -0.7576   1.3166
+HB2   -1.5029   -0.7385   1.2007
+HB3   -1.4088   -0.8858   1.2143
+C   -1.4821   -0.951   1.485
+O   -1.537   -0.965   1.5941
+N   -1.3667   -1.0123   1.4578
+H   -1.3291   -1.0085   1.3641
+CA   -1.2943   -1.1044   1.5431
+HA   -1.3009   -1.0959   1.6516
+CB   -1.3581   -1.239   1.5098
+HB1   -1.3494   -1.2527   1.402
+HB2   -1.465   -1.241   1.5312
+HB3   -1.3126   -1.3233   1.5616
+C   -1.1468   -1.0948   1.507
+O   -1.1064   -1.138   1.3993
+N   -1.0673   -1.0367   1.5972
+H   -1.1079   -1.0215   1.6884
+CA   -0.9298   -0.9997   1.5704
+HA   -0.8947   -1.0647   1.4902
+CB   -0.9315   -0.8584   1.5126
+HB1   -0.8286   -0.8252   1.4989
+HB2   -0.9746   -0.7933   1.5886
+HB3   -0.9937   -0.8474   1.4238
+C   -0.8419   -1.0082   1.6943
+O   -0.891   -0.9925   1.8059
+N   -0.7108   -1.0303   1.6814
+H   -0.6714   -1.0518   1.5909
+CA   -0.6163   -1.022   1.7909
+HA   -0.6483   -0.9358   1.8495
+CB   -0.6119   -1.1464   1.8791
+HB1   -0.6914   -1.1508   1.9536
+HB2   -0.5304   -1.1387   1.951
+HB3   -0.617   -1.237   1.8187
+C   -0.4713   -1.0088   1.7467
+O   -0.4382   -1.0734   1.6475
+N   -0.3904   -0.9239   1.8105
+H   -0.4214   -0.8583   1.8808
+CA   -0.2622   -0.8872   1.7539
+HA   -0.2148   -0.9759   1.7117
+CB   -0.2879   -0.7752   1.6535
+HB1   -0.2987   -0.6737   1.6917
+HB2   -0.3746   -0.8021   1.5931
+HB3   -0.2039   -0.7718   1.5841
+C   -0.1695   -0.8363   1.8634
+O   -0.204   -0.76   1.9533
+N   -0.0419   -0.8706   1.8442
+H   -0.0262   -0.9322   1.7658
+CH3   0.0703   -0.8364   1.9293
+HH31   0.1379   -0.7762   1.8685
+HH32   0.1139   -0.9169   1.9884
+HH33   0.0418   -0.7708   2.0115
+132
+ 100. 100. 100.
+HH31   -1.2239   -0.7009   1.5699
+CH3   -1.2108   -0.7999   1.5262
+HH32   -1.288   -0.872   1.5531
+HH33   -1.2102   -0.7856   1.4182
+C   -1.0763   -0.8566   1.5693
+O   -1.0359   -0.96   1.5166
+N   -0.9963   -0.794   1.656
+H   -1.0477   -0.715   1.6923
+CA   -0.8549   -0.8137   1.6806
+HA   -0.8296   -0.9001   1.6192
+CB   -0.7726   -0.6947   1.6322
+HB1   -0.8008   -0.6115   1.6968
+HB2   -0.803   -0.6695   1.5307
+HB3   -0.6666   -0.7198   1.6292
+C   -0.839   -0.8503   1.8275
+O   -0.7608   -0.7888   1.8996
+N   -0.9084   -0.9556   1.8714
+H   -0.9842   -0.9968   1.8188
+CA   -0.9159   -0.9945   2.0107
+HA   -0.9925   -1.0719   2.0167
+CB   -0.7822   -1.0576   2.0485
+HB1   -0.7469   -1.14   1.9864
+HB2   -0.799   -1.1018   2.1467
+HB3   -0.7002   -0.9859   2.0461
+C   -0.9705   -0.8934   2.1106
+O   -1.074   -0.915   2.1732
+N   -0.8791   -0.8014   2.1423
+H   -0.8074   -0.7994   2.0711
+CA   -0.8974   -0.6885   2.2313
+HA   -0.9957   -0.6853   2.2781
+CB   -0.8008   -0.7119   2.3471
+HB1   -0.7865   -0.6217   2.4066
+HB2   -0.702   -0.744   2.3141
+HB3   -0.8434   -0.7839   2.417
+C   -0.8732   -0.553   2.1662
+O   -0.9262   -0.4517   2.2111
+N   -0.7962   -0.546   2.0573
+H   -0.7921   -0.6314   2.0037
+CA   -0.7219   -0.4283   2.0171
+HA   -0.6582   -0.3971   2.0998
+CB   -0.6171   -0.4829   1.9205
+HB1   -0.5449   -0.5382   1.9807
+HB2   -0.5633   -0.3969   1.8805
+HB3   -0.6484   -0.5463   1.8376
+C   -0.814   -0.3233   1.9566
+O   -0.8294   -0.3157   1.8349
+N   -0.8858   -0.2427   2.0352
+H   -0.8797   -0.2552   2.1353
+CA   -0.9908   -0.1495   1.9994
+HA   -1.021   -0.0972   2.0901
+CB   -0.9492   -0.0438   1.8976
+HB1   -0.9209   -0.097   1.8067
+HB2   -0.8638   0.0079   1.9415
+HB3   -1.0367   0.0181   1.8778
+C   -1.1148   -0.2228   1.9502
+O   -1.2267   -0.1861   1.9855
+N   -1.0998   -0.3333   1.8768
+H   -1.0062   -0.3519   1.8438
+CA   -1.2061   -0.4138   1.8201
+HA   -1.304   -0.366   1.824
+CB   -1.1611   -0.4269   1.6749
+HB1   -1.082   -0.4983   1.6517
+HB2   -1.1304   -0.3341   1.6267
+HB3   -1.2406   -0.4605   1.6083
+C   -1.2125   -0.5487   1.8903
+O   -1.135   -0.6355   1.8508
+N   -1.2974   -0.5681   1.9915
+H   -1.3575   -0.4893   2.0108
+CA   -1.2946   -0.6711   2.0933
+HA   -1.1968   -0.7191   2.0958
+CB   -1.3129   -0.6032   2.2288
+HB1   -1.4174   -0.5722   2.2283
+HB2   -1.2465   -0.5168   2.2296
+HB3   -1.2824   -0.674   2.3059
+C   -1.3939   -0.7794   2.0537
+O   -1.5057   -0.7839   2.1046
+N   -1.3487   -0.8608   1.958
+H   -1.2591   -0.8373   1.9176
+CA   -1.399   -0.9903   1.9169
+HA   -1.414   -1.0504   2.0066
+CB   -1.5363   -0.9721   1.8528
+HB1   -1.6074   -0.9372   1.9277
+HB2   -1.5738   -1.0707   1.8256
+HB3   -1.536   -0.9078   1.7648
+C   -1.2897   -1.0583   1.8356
+O   -1.1732   -1.0194   1.8313
+N   -1.3337   -1.1636   1.7663
+H   -1.4302   -1.1871   1.7481
+CA   -1.243   -1.2461   1.689
+HA   -1.1411   -1.2078   1.6951
+CB   -1.2404   -1.3839   1.7545
+HB1   -1.1857   -1.3962   1.848
+HB2   -1.1909   -1.4523   1.6855
+HB3   -1.3392   -1.4273   1.7699
+C   -1.2857   -1.2474   1.5429
+O   -1.3941   -1.2972   1.5136
+N   -1.1947   -1.1995   1.4578
+H   -1.1201   -1.1429   1.4957
+CA   -1.1939   -1.2281   1.3158
+HA   -1.2232   -1.3326   1.3056
+CB   -1.2899   -1.1352   1.2419
+HB1   -1.3924   -1.1663   1.2625
+HB2   -1.2639   -1.1322   1.1361
+HB3   -1.2805   -1.0318   1.275
+C   -1.0494   -1.2147   1.27
+O   -0.9972   -1.3178   1.2283
+N   -0.9942   -1.0932   1.2667
+H   -1.0512   -1.0256   1.3156
+CA   -0.8559   -1.0635   1.2354
+HA   -0.833   -1.082   1.1304
+CB   -0.825   -0.9147   1.2495
+HB1   -0.8176   -0.8861   1.3544
+HB2   -0.8947   -0.846   1.2013
+HB3   -0.732   -0.8794   1.205
+C   -0.7565   -1.1355   1.3254
+O   -0.6523   -1.18   1.2777
+N   -0.791   -1.1463   1.4539
+H   -0.8788   -1.1063   1.4837
+CA   -0.7053   -1.188   1.5631
+HA   -0.7558   -1.1549   1.6538
+CB   -0.7088   -1.3405   1.5673
+HB1   -0.6895   -1.3826   1.4687
+HB2   -0.8005   -1.3758   1.6146
+HB3   -0.6285   -1.3698   1.635
+C   -0.5715   -1.1164   1.5513
+O   -0.5633   -0.9941   1.5606
+N   -0.4633   -1.1938   1.5401
+H   -0.4859   -1.2913   1.5264
+CH3   -0.3305   -1.1365   1.5307
+HH31   -0.2957   -1.1212   1.4286
+HH32   -0.2625   -1.215   1.5637
+HH33   -0.3265   -1.0511   1.5983
+132
+ 100. 100. 100.
+HH31   -0.3261   -0.9209   2.604
+CH3   -0.4035   -0.8476   2.5812
+HH32   -0.4821   -0.8483   2.6568
+HH33   -0.3666   -0.745   2.5788
+C   -0.4703   -0.8799   2.4483
+O   -0.4088   -0.9335   2.3565
+N   -0.603   -0.8656   2.4428
+H   -0.638   -0.8295   2.5304
+CA   -0.6786   -0.8683   2.3193
+HA   -0.6515   -0.9513   2.2541
+CB   -0.8269   -0.8911   2.3474
+HB1   -0.8814   -0.8421   2.2667
+HB2   -0.8619   -0.8535   2.4435
+HB3   -0.8508   -0.9971   2.3395
+C   -0.6534   -0.7362   2.248
+O   -0.6682   -0.6293   2.3068
+N   -0.6399   -0.7401   2.1153
+H   -0.6256   -0.8329   2.0779
+CA   -0.6371   -0.6295   2.0217
+HA   -0.5745   -0.5545   2.0701
+CB   -0.5637   -0.672   1.8949
+HB1   -0.5957   -0.77   1.8594
+HB2   -0.4581   -0.6697   1.9217
+HB3   -0.5723   -0.6006   1.813
+C   -0.7689   -0.559   1.9929
+O   -0.8252   -0.563   1.8838
+N   -0.8238   -0.4981   2.0983
+H   -0.7853   -0.5286   2.1865
+CA   -0.9306   -0.4002   2.0943
+HA   -0.9666   -0.4077   2.1969
+CB   -0.8667   -0.2626   2.0778
+HB1   -0.8175   -0.2653   1.9806
+HB2   -0.7899   -0.2485   2.1538
+HB3   -0.9351   -0.179   2.0924
+C   -1.0507   -0.4402   2.0099
+O   -1.1158   -0.5432   2.0262
+N   -1.0849   -0.3506   1.917
+H   -1.047   -0.2574   1.9258
+CA   -1.2002   -0.3669   1.8308
+HA   -1.292   -0.3721   1.8894
+CB   -1.2065   -0.2349   1.7546
+HB1   -1.2202   -0.1627   1.8351
+HB2   -1.2916   -0.2377   1.6866
+HB3   -1.1148   -0.2141   1.6995
+C   -1.1903   -0.4875   1.7385
+O   -1.2856   -0.5623   1.7178
+N   -1.0754   -0.4966   1.671
+H   -1.0109   -0.4264   1.7043
+CA   -1.0321   -0.6116   1.5942
+HA   -1.0918   -0.61   1.503
+CB   -0.8849   -0.593   1.5585
+HB1   -0.8598   -0.487   1.5575
+HB2   -0.876   -0.633   1.4575
+HB3   -0.8187   -0.6523   1.6216
+C   -1.0466   -0.7491   1.6577
+O   -1.0863   -0.8445   1.5911
+N   -1.0096   -0.7531   1.7859
+H   -0.9655   -0.6695   1.8216
+CA   -1.0364   -0.8705   1.8665
+HA   -1.0114   -0.9625   1.8137
+CB   -0.938   -0.8632   1.9829
+HB1   -0.8378   -0.8576   1.9402
+HB2   -0.9398   -0.9463   2.0534
+HB3   -0.9572   -0.7704   2.0368
+C   -1.1807   -0.8877   1.912
+O   -1.2342   -0.9984   1.9107
+N   -1.2404   -0.7796   1.9626
+H   -1.1945   -0.6896   1.9644
+CA   -1.3802   -0.7836   2.0003
+HA   -1.3871   -0.8624   2.0753
+CB   -1.4131   -0.6506   2.0675
+HB1   -1.3429   -0.624   2.1465
+HB2   -1.5109   -0.6512   2.1157
+HB3   -1.4119   -0.5722   1.9917
+C   -1.4725   -0.8246   1.8864
+O   -1.5774   -0.8822   1.9143
+N   -1.4367   -0.7924   1.7619
+H   -1.3697   -0.7179   1.749
+CA   -1.5131   -0.8392   1.648
+HA   -1.6159   -0.8533   1.6814
+CB   -1.5166   -0.7208   1.5519
+HB1   -1.5685   -0.6462   1.6121
+HB2   -1.5726   -0.7551   1.4649
+HB3   -1.4112   -0.7043   1.5296
+C   -1.4528   -0.9648   1.5868
+O   -1.5065   -1.0256   1.4944
+N   -1.3388   -1.0148   1.6352
+H   -1.301   -0.9832   1.7234
+CA   -1.2819   -1.141   1.5924
+HA   -1.1927   -1.1435   1.655
+CB   -1.3661   -1.2585   1.6412
+HB1   -1.454   -1.2464   1.5779
+HB2   -1.4021   -1.2484   1.7436
+HB3   -1.3131   -1.3522   1.6235
+C   -1.2292   -1.1539   1.4502
+O   -1.2395   -1.2542   1.3799
+N   -1.1403   -1.059   1.4197
+H   -1.1307   -0.991   1.4938
+CA   -1.0533   -1.0616   1.3039
+HA   -1.0911   -1.1347   1.2325
+CB   -1.0498   -0.9207   1.2453
+HB1   -1.0085   -0.9324   1.1451
+HB2   -0.9864   -0.861   1.3109
+HB3   -1.1512   -0.8855   1.2263
+C   -0.9109   -1.1019   1.3394
+O   -0.8469   -1.1799   1.2692
+N   -0.8551   -1.0443   1.4461
+H   -0.9109   -0.9771   1.4967
+CA   -0.7123   -1.0525   1.4694
+HA   -0.6697   -1.1441   1.4282
+CB   -0.6486   -0.9311   1.4023
+HB1   -0.5412   -0.9455   1.4138
+HB2   -0.6759   -0.8361   1.4482
+HB3   -0.6791   -0.9394   1.298
+C   -0.7002   -1.0493   1.6211
+O   -0.6918   -0.9428   1.6817
+N   -0.722   -1.1631   1.6875
+H   -0.7248   -1.2526   1.6409
+CA   -0.7321   -1.1686   1.8319
+HA   -0.8301   -1.1297   1.8597
+CB   -0.7345   -1.3149   1.8753
+HB1   -0.6389   -1.3639   1.8566
+HB2   -0.8263   -1.366   1.8462
+HB3   -0.7422   -1.3204   1.9839
+C   -0.631   -1.0955   1.9191
+O   -0.6712   -1.0368   2.0193
+N   -0.5013   -1.1065   1.8892
+H   -0.4728   -1.155   1.8053
+CH3   -0.3883   -1.0506   1.9605
+HH31   -0.2998   -1.1048   1.927
+HH32   -0.4204   -1.0606   2.0642
+HH33   -0.3665   -0.9463   1.9372
+132
+ 100. 100. 100.
+HH31   -0.2637   -1.191   1.743
+CH3   -0.3635   -1.1482   1.7519
+HH32   -0.3546   -1.057   1.693
+HH33   -0.4262   -1.2246   1.7059
+C   -0.4201   -1.1295   1.8919
+O   -0.4586   -1.2241   1.9602
+N   -0.4227   -1.0029   1.9343
+H   -0.4181   -0.9332   1.8614
+CA   -0.438   -0.9465   2.0669
+HA   -0.4695   -1.0162   2.1445
+CB   -0.2986   -0.8943   2.1008
+HB1   -0.2653   -0.824   2.0245
+HB2   -0.2259   -0.9754   2.0965
+HB3   -0.2968   -0.838   2.1941
+C   -0.5398   -0.8336   2.0755
+O   -0.6471   -0.8507   2.1329
+N   -0.5097   -0.7196   2.0129
+H   -0.4215   -0.712   1.9643
+CA   -0.5984   -0.6051   2.0082
+HA   -0.642   -0.5996   2.108
+CB   -0.5265   -0.4755   1.9718
+HB1   -0.5971   -0.3925   1.9717
+HB2   -0.4895   -0.4935   1.8708
+HB3   -0.4388   -0.4555   2.0334
+C   -0.7123   -0.6318   1.911
+O   -0.7055   -0.594   1.7942
+N   -0.8187   -0.682   1.9742
+H   -0.8167   -0.7227   2.0666
+CA   -0.9521   -0.6751   1.9182
+HA   -0.9615   -0.7293   1.824
+CB   -1.0504   -0.7354   2.0181
+HB1   -1.1534   -0.7336   1.9825
+HB2   -1.0653   -0.695   2.1182
+HB3   -1.0279   -0.842   2.023
+C   -0.9955   -0.532   1.89
+O   -1.0108   -0.4464   1.977
+N   -1.0067   -0.5052   1.7597
+H   -0.9631   -0.5624   1.6888
+CA   -1.0814   -0.3923   1.708
+HA   -1.0488   -0.3106   1.7724
+CB   -1.0611   -0.3566   1.561
+HB1   -1.0679   -0.448   1.5019
+HB2   -0.9601   -0.3207   1.5413
+HB3   -1.1181   -0.2705   1.5264
+C   -1.2309   -0.4053   1.7339
+O   -1.3091   -0.4413   1.6461
+N   -1.2709   -0.3939   1.8607
+H   -1.1957   -0.3744   1.9253
+CA   -1.3988   -0.4327   1.9166
+HA   -1.3841   -0.4093   2.022
+CB   -1.5088   -0.3402   1.8654
+HB1   -1.5338   -0.3638   1.7619
+HB2   -1.4835   -0.2342   1.8684
+HB3   -1.5985   -0.3465   1.9271
+C   -1.4441   -0.5774   1.9033
+O   -1.4503   -0.6482   2.0036
+N   -1.4715   -0.6186   1.7793
+H   -1.4626   -0.5372   1.7201
+CA   -1.5071   -0.7513   1.7333
+HA   -1.6151   -0.7619   1.7436
+CB   -1.4759   -0.7411   1.5843
+HB1   -1.4939   -0.8247   1.5167
+HB2   -1.3747   -0.71   1.5582
+HB3   -1.5458   -0.6647   1.5504
+C   -1.4497   -0.8668   1.8141
+O   -1.3465   -0.9203   1.774
+N   -1.5177   -0.9177   1.9171
+H   -1.5989   -0.8637   1.9433
+CA   -1.465   -0.9982   2.0255
+HA   -1.397   -0.9276   2.0733
+CB   -1.5768   -1.0336   2.1232
+HB1   -1.6022   -0.9401   2.1732
+HB2   -1.543   -1.094   2.2074
+HB3   -1.6595   -1.0806   2.07
+C   -1.3934   -1.1253   1.9822
+O   -1.4595   -1.2193   1.9385
+N   -1.2601   -1.1288   1.9875
+H   -1.2104   -1.0473   2.0205
+CA   -1.1698   -1.2192   1.9191
+HA   -1.0727   -1.1817   1.9515
+CB   -1.1819   -1.3571   1.9835
+HB1   -1.1022   -1.4207   1.945
+HB2   -1.2806   -1.4028   1.9771
+HB3   -1.1731   -1.3605   2.0921
+C   -1.171   -1.2239   1.767
+O   -1.0654   -1.2244   1.7041
+N   -1.2854   -1.1963   1.7039
+H   -1.366   -1.2013   1.7645
+CA   -1.3028   -1.1791   1.561
+HA   -1.2884   -1.2749   1.511
+CB   -1.4469   -1.1354   1.5358
+HB1   -1.4468   -1.0862   1.4385
+HB2   -1.4751   -1.0673   1.616
+HB3   -1.5196   -1.2162   1.5277
+C   -1.2077   -1.0894   1.4832
+O   -1.1786   -1.1077   1.3652
+N   -1.1529   -0.9861   1.5476
+H   -1.1715   -0.9727   1.646
+CA   -1.0537   -0.8991   1.4876
+HA   -1.0039   -0.9588   1.4112
+CB   -1.1205   -0.7783   1.4226
+HB1   -1.216   -0.8125   1.3828
+HB2   -1.0611   -0.7277   1.3465
+HB3   -1.1309   -0.6985   1.4961
+C   -0.9389   -0.8708   1.5834
+O   -0.8899   -0.7582   1.5813
+N   -0.8944   -0.9657   1.6662
+H   -0.9364   -1.0561   1.65
+CA   -0.7687   -0.97   1.7381
+HA   -0.7754   -0.8936   1.8156
+CB   -0.7537   -1.1028   1.8118
+HB1   -0.8511   -1.1364   1.8473
+HB2   -0.6935   -1.076   1.8987
+HB3   -0.7012   -1.1769   1.7514
+C   -0.6498   -0.9403   1.6478
+O   -0.6081   -1.0351   1.5816
+N   -0.606   -0.8142   1.6465
+H   -0.6529   -0.7435   1.7012
+CA   -0.5186   -0.7611   1.5438
+HA   -0.4936   -0.8404   1.4733
+CB   -0.5865   -0.65   1.4641
+HB1   -0.6603   -0.6985   1.4002
+HB2   -0.518   -0.5912   1.4031
+HB3   -0.6215   -0.5891   1.5475
+C   -0.3829   -0.7252   1.6026
+O   -0.3638   -0.7477   1.7219
+N   -0.2854   -0.6879   1.5193
+H   -0.2984   -0.6733   1.4203
+CH3   -0.1566   -0.6516   1.575
+HH31   -0.1214   -0.7166   1.6551
+HH32   -0.1629   -0.5541   1.6234
+HH33   -0.0803   -0.6477   1.4973
+132
+ 100. 100. 100.
+HH31   -0.6273   -0.5386   2.1838
+CH3   -0.6973   -0.6222   2.1825
+HH32   -0.703   -0.6627   2.0815
+HH33   -0.6673   -0.7042   2.2477
+C   -0.8385   -0.5779   2.218
+O   -0.873   -0.4627   2.1925
+N   -0.9174   -0.667   2.2784
+H   -0.8874   -0.7633   2.2828
+CA   -1.0496   -0.6326   2.3269
+HA   -1.1041   -0.5873   2.2441
+CB   -1.1275   -0.7572   2.3682
+HB1   -1.0867   -0.8416   2.3125
+HB2   -1.231   -0.7463   2.336
+HB3   -1.12   -0.7784   2.4748
+C   -1.0443   -0.5283   2.4376
+O   -1.1316   -0.4423   2.447
+N   -0.9609   -0.5398   2.5412
+H   -0.9109   -0.6273   2.5349
+CA   -0.9534   -0.4466   2.6518
+HA   -1.0489   -0.4026   2.6808
+CB   -0.9081   -0.5272   2.7732
+HB1   -0.82   -0.5889   2.7552
+HB2   -0.9921   -0.5864   2.8095
+HB3   -0.8839   -0.4623   2.8573
+C   -0.8648   -0.3285   2.6146
+O   -0.7571   -0.3039   2.6685
+N   -0.9098   -0.2681   2.5045
+H   -0.9986   -0.3003   2.4687
+CA   -0.8395   -0.1677   2.4272
+HA   -0.8139   -0.0844   2.4927
+CB   -0.7067   -0.2222   2.3754
+HB1   -0.7279   -0.3188   2.3295
+HB2   -0.6285   -0.2377   2.4498
+HB3   -0.6619   -0.1508   2.3063
+C   -0.9372   -0.1133   2.3239
+O   -0.9933   -0.0062   2.346
+N   -0.9616   -0.1887   2.2165
+H   -0.9302   -0.2846   2.2198
+CA   -1.0352   -0.1497   2.0979
+HA   -1.1016   -0.0693   2.1296
+CB   -0.9289   -0.1017   1.9995
+HB1   -0.8834   -0.1892   1.953
+HB2   -0.8616   -0.0289   2.0449
+HB3   -0.9703   -0.0497   1.9131
+C   -1.1344   -0.2572   2.0561
+O   -1.2541   -0.2354   2.0736
+N   -1.0892   -0.3756   2.0141
+H   -0.991   -0.396   2.0019
+CA   -1.1733   -0.4872   1.9757
+HA   -1.2476   -0.5122   2.0515
+CB   -1.2502   -0.4487   1.8496
+HB1   -1.3045   -0.3553   1.8641
+HB2   -1.3196   -0.5255   1.8152
+HB3   -1.1778   -0.4329   1.7697
+C   -1.0856   -0.6055   1.9373
+O   -0.9662   -0.5905   1.9123
+N   -1.1481   -0.7235   1.9381
+H   -1.2473   -0.7223   1.9565
+CA   -1.0897   -0.8471   1.8899
+HA   -0.9885   -0.8584   1.9286
+CB   -1.1719   -0.9611   1.9494
+HB1   -1.2756   -0.944   1.9202
+HB2   -1.1707   -0.9564   2.0583
+HB3   -1.1446   -1.0634   1.9238
+C   -1.0834   -0.8469   1.7378
+O   -1.1354   -0.9399   1.6766
+N   -1.0102   -0.7576   1.6707
+H   -0.9737   -0.6845   1.73
+CA   -1.0193   -0.7306   1.5286
+HA   -1.1225   -0.7046   1.5048
+CB   -0.9479   -0.5997   1.4962
+HB1   -0.842   -0.5957   1.5216
+HB2   -1.0067   -0.5281   1.5536
+HB3   -0.9622   -0.5826   1.3895
+C   -0.9694   -0.8413   1.4368
+O   -1.0441   -0.9133   1.371
+N   -0.8379   -0.8633   1.4304
+H   -0.7638   -0.8141   1.4783
+CA   -0.7778   -0.9822   1.3734
+HA   -0.7956   -0.9722   1.2663
+CB   -0.6268   -0.969   1.3906
+HB1   -0.5655   -1.0524   1.3563
+HB2   -0.6007   -0.9561   1.4956
+HB3   -0.5859   -0.8874   1.3309
+C   -0.8356   -1.1135   1.4243
+O   -0.8497   -1.206   1.3446
+N   -0.8677   -1.1272   1.5532
+H   -0.848   -1.0541   1.62
+CA   -0.9111   -1.2541   1.6079
+HA   -0.8316   -1.3271   1.5925
+CB   -0.9227   -1.2433   1.7597
+HB1   -0.9663   -1.3345   1.8004
+HB2   -1.0039   -1.1737   1.7809
+HB3   -0.8299   -1.2008   1.7978
+C   -1.0426   -1.3057   1.5512
+O   -1.0599   -1.4173   1.5026
+N   -1.1411   -1.216   1.543
+H   -1.1328   -1.1277   1.5914
+CA   -1.2738   -1.2403   1.4902
+HA   -1.3137   -1.3313   1.535
+CB   -1.3597   -1.1237   1.5385
+HB1   -1.3433   -1.1114   1.6455
+HB2   -1.4618   -1.1565   1.5189
+HB3   -1.348   -1.0373   1.4731
+C   -1.2747   -1.2495   1.3383
+O   -1.3512   -1.3262   1.2802
+N   -1.1922   -1.1707   1.269
+H   -1.1237   -1.1077   1.3083
+CA   -1.1513   -1.1982   1.1327
+HA   -1.2372   -1.176   1.0693
+CB   -1.0416   -1.1019   1.0881
+HB1   -1.034   -1.1113   0.9798
+HB2   -0.9443   -1.1358   1.1235
+HB3   -1.0724   -1.0009   1.1152
+C   -1.0894   -1.3328   1.098
+O   -1.1352   -1.3977   1.0042
+N   -0.9896   -1.387   1.1682
+H   -0.9408   -1.3202   1.226
+CA   -0.9417   -1.5219   1.1456
+HA   -0.9183   -1.533   1.0397
+CB   -0.8119   -1.5322   1.2252
+HB1   -0.7397   -1.4552   1.1982
+HB2   -0.7645   -1.6289   1.2085
+HB3   -0.8257   -1.5162   1.3322
+C   -1.0474   -1.6237   1.1859
+O   -1.0773   -1.7205   1.1162
+N   -1.0886   -1.6161   1.3126
+H   -1.0569   -1.5344   1.3629
+CH3   -1.1572   -1.7212   1.385
+HH31   -1.195   -1.794   1.3133
+HH32   -1.2449   -1.6718   1.4269
+HH33   -1.087   -1.7662   1.4552
+132
+ 100. 100. 100.
+HH31   -0.2903   -0.4936   2.2511
+CH3   -0.3554   -0.4221   2.3013
+HH32   -0.3134   -0.3702   2.3875
+HH33   -0.3845   -0.3471   2.2278
+C   -0.4693   -0.5062   2.3572
+O   -0.4404   -0.6134   2.4099
+N   -0.5902   -0.4497   2.3617
+H   -0.606   -0.3656   2.3079
+CA   -0.7023   -0.4967   2.4405
+HA   -0.6978   -0.6055   2.4363
+CB   -0.6758   -0.4641   2.5872
+HB1   -0.5739   -0.4911   2.6149
+HB2   -0.7353   -0.5343   2.6456
+HB3   -0.6909   -0.3588   2.611
+C   -0.8361   -0.4435   2.3912
+O   -0.8479   -0.4099   2.2736
+N   -0.9318   -0.4365   2.484
+H   -0.9173   -0.4698   2.5783
+CA   -1.0652   -0.3821   2.4689
+HA   -1.1217   -0.4317   2.5479
+CB   -1.0601   -0.2317   2.494
+HB1   -1.1624   -0.1962   2.4817
+HB2   -0.9933   -0.1823   2.4235
+HB3   -1.0219   -0.2109   2.594
+C   -1.1273   -0.4334   2.3397
+O   -1.146   -0.5518   2.3125
+N   -1.1584   -0.338   2.2517
+H   -1.1465   -0.2436   2.2858
+CA   -1.2114   -0.361   2.1188
+HA   -1.2996   -0.4233   2.1335
+CB   -1.2354   -0.2218   2.0611
+HB1   -1.2804   -0.2439   1.9642
+HB2   -1.1446   -0.1632   2.0471
+HB3   -1.2965   -0.1578   2.1247
+C   -1.1097   -0.4227   2.0238
+O   -1.145   -0.4982   1.9335
+N   -0.983   -0.3817   2.0324
+H   -0.9502   -0.3307   2.1133
+CA   -0.8819   -0.4197   1.9358
+HA   -0.9196   -0.3863   1.8391
+CB   -0.7542   -0.337   1.9474
+HB1   -0.6826   -0.3634   1.8695
+HB2   -0.7092   -0.3472   2.0461
+HB3   -0.7687   -0.2325   1.92
+C   -0.8642   -0.5708   1.9317
+O   -0.8759   -0.627   1.8231
+N   -0.8504   -0.6334   2.0489
+H   -0.8457   -0.5752   2.1313
+CA   -0.8501   -0.7758   2.0754
+HA   -0.7596   -0.8264   2.0419
+CB   -0.8502   -0.8017   2.2258
+HB1   -0.8422   -0.9104   2.2284
+HB2   -0.9411   -0.7669   2.2749
+HB3   -0.7644   -0.7542   2.2734
+C   -0.9644   -0.8426   2.0003
+O   -0.9443   -0.9298   1.9161
+N   -1.088   -0.8017   2.0301
+H   -1.0928   -0.7245   2.0951
+CA   -1.2132   -0.8486   1.9741
+HA   -1.2101   -0.9541   2.0013
+CB   -1.3285   -0.7762   2.043
+HB1   -1.3551   -0.817   2.1405
+HB2   -1.4177   -0.7965   1.9837
+HB3   -1.3135   -0.6683   2.0477
+C   -1.2179   -0.8401   1.8222
+O   -1.2545   -0.938   1.7575
+N   -1.1825   -0.7259   1.7628
+H   -1.1632   -0.6471   1.823
+CA   -1.1576   -0.7141   1.6206
+HA   -1.252   -0.7467   1.5768
+CB   -1.1186   -0.5684   1.5976
+HB1   -1.1223   -0.5491   1.4903
+HB2   -1.0201   -0.5462   1.6385
+HB3   -1.1878   -0.5004   1.6472
+C   -1.0519   -0.8129   1.5735
+O   -1.0699   -0.8821   1.4735
+N   -0.9422   -0.8269   1.6483
+H   -0.9334   -0.7637   1.7266
+CA   -0.8342   -0.9176   1.615
+HA   -0.797   -0.897   1.5146
+CB   -0.7092   -0.9012   1.701
+HB1   -0.6274   -0.946   1.6446
+HB2   -0.7271   -0.9402   1.8012
+HB3   -0.688   -0.7949   1.7123
+C   -0.8863   -1.0605   1.6093
+O   -0.8634   -1.1312   1.5114
+N   -0.9608   -1.1038   1.7113
+H   -0.9734   -1.0496   1.7956
+CA   -1.0241   -1.2339   1.7036
+HA   -0.9468   -1.3089   1.6868
+CB   -1.0865   -1.2775   1.8358
+HB1   -1.0134   -1.289   1.9159
+HB2   -1.1333   -1.3758   1.83
+HB3   -1.168   -1.2074   1.8536
+C   -1.1252   -1.242   1.5902
+O   -1.1313   -1.3381   1.5137
+N   -1.2077   -1.1404   1.5641
+H   -1.2028   -1.058   1.6224
+CA   -1.324   -1.1571   1.4793
+HA   -1.3825   -1.244   1.5092
+CB   -1.4149   -1.0357   1.4962
+HB1   -1.4666   -1.0421   1.592
+HB2   -1.4958   -1.0505   1.4246
+HB3   -1.3665   -0.9383   1.4903
+C   -1.2856   -1.171   1.3327
+O   -1.3258   -1.2594   1.2572
+N   -1.1988   -1.0808   1.2863
+H   -1.1486   -1.0217   1.3509
+CA   -1.1525   -1.0652   1.1498
+HA   -1.2326   -1.086   1.079
+CB   -1.1041   -0.9227   1.1245
+HB1   -1.0469   -0.9211   1.0317
+HB2   -1.0376   -0.8769   1.1977
+HB3   -1.1868   -0.8534   1.1089
+C   -1.0402   -1.1612   1.1131
+O   -1.0289   -1.1958   0.9957
+N   -0.9564   -1.1942   1.2117
+H   -0.98   -1.1503   1.2995
+CA   -0.8413   -1.2797   1.191
+HA   -0.8427   -1.3236   1.0913
+CB   -0.7175   -1.1916   1.206
+HB1   -0.6353   -1.2626   1.2153
+HB2   -0.7221   -1.1471   1.3054
+HB3   -0.6859   -1.1207   1.1295
+C   -0.8443   -1.4065   1.2751
+O   -0.8599   -1.5134   1.2166
+N   -0.8294   -1.4   1.4076
+H   -0.8321   -1.3054   1.4429
+CH3   -0.8343   -1.5143   1.4966
+HH31   -0.9377   -1.534   1.5249
+HH32   -0.772   -1.496   1.5842
+HH33   -0.8059   -1.6078   1.4483
+132
+ 100. 100. 100.
+HH31   0.0719   -1.0155   1.8871
+CH3   0.0342   -0.9163   1.912
+HH32   0.0467   -0.8869   2.0162
+HH33   0.0759   -0.8309   1.8585
+C   -0.1141   -0.9265   1.8792
+O   -0.1527   -0.9711   1.7715
+N   -0.207   -0.8868   1.9664
+H   -0.1739   -0.8481   2.0537
+CA   -0.3513   -0.8991   1.9619
+HA   -0.3857   -0.9265   1.8622
+CB   -0.4042   -0.9983   2.0651
+HB1   -0.5131   -0.9971   2.0713
+HB2   -0.3692   -0.9631   2.1621
+HB3   -0.3827   -1.1024   2.0408
+C   -0.4146   -0.7633   1.989
+O   -0.426   -0.7207   2.1038
+N   -0.4567   -0.6923   1.8841
+H   -0.4405   -0.7288   1.7914
+CA   -0.5332   -0.5706   1.9021
+HA   -0.4997   -0.5101   1.9864
+CB   -0.5235   -0.4721   1.7859
+HB1   -0.4193   -0.4505   1.7626
+HB2   -0.5784   -0.3814   1.8111
+HB3   -0.5619   -0.5266   1.6997
+C   -0.6786   -0.6104   1.9234
+O   -0.7378   -0.6818   1.8428
+N   -0.7386   -0.5626   2.0326
+H   -0.6891   -0.5213   2.1103
+CA   -0.8758   -0.5935   2.0677
+HA   -0.869   -0.702   2.0753
+CB   -0.9043   -0.5339   2.2052
+HB1   -0.8937   -0.4255   2.2001
+HB2   -0.8464   -0.5754   2.2878
+HB3   -1.0109   -0.5454   2.2246
+C   -0.9806   -0.5565   1.9637
+O   -0.9717   -0.4487   1.9055
+N   -1.0786   -0.6443   1.9409
+H   -1.0788   -0.7246   2.0021
+CA   -1.1862   -0.6098   1.8502
+HA   -1.1906   -0.5019   1.8354
+CB   -1.1562   -0.6663   1.7116
+HB1   -1.1367   -0.7735   1.7121
+HB2   -1.0762   -0.6041   1.6713
+HB3   -1.2422   -0.65   1.6465
+C   -1.3204   -0.6552   1.9057
+O   -1.4251   -0.6002   1.8723
+N   -1.3269   -0.7618   1.9858
+H   -1.2354   -0.8025   1.9987
+CA   -1.4369   -0.8189   2.0609
+HA   -1.3936   -0.9179   2.075
+CB   -1.4608   -0.7508   2.1953
+HB1   -1.5586   -0.7846   2.2295
+HB2   -1.4787   -0.6446   2.1785
+HB3   -1.38   -0.7852   2.26
+C   -1.5681   -0.8331   1.985
+O   -1.6073   -0.9436   1.9481
+N   -1.6389   -0.722   1.9636
+H   -1.5783   -0.6474   1.9949
+CA   -1.7493   -0.7011   1.8721
+HA   -1.8316   -0.7528   1.9214
+CB   -1.7833   -0.5525   1.8657
+HB1   -1.6943   -0.4895   1.8649
+HB2   -1.8483   -0.5227   1.948
+HB3   -1.839   -0.5205   1.7776
+C   -1.7285   -0.7617   1.734
+O   -1.8055   -0.8434   1.684
+N   -1.6168   -0.729   1.6686
+H   -1.546   -0.681   1.7222
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diff --git a/regtest/drr/rt-eabf/colvar.reference b/regtest/drr/rt-eabf/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..0402603882c8409406e9972c0dc4da77a741c42f
--- /dev/null
+++ b/regtest/drr/rt-eabf/colvar.reference
@@ -0,0 +1,21 @@
+#! FIELDS time t1 t2 eabf.t1_fict eabf.t2_fict eabf.t1_biasforce eabf.t2_biasforce
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET min_t2 -pi
+#! SET max_t2 pi
+#! SET min_eabf.t1_fict -pi
+#! SET max_eabf.t1_fict pi
+#! SET min_eabf.t2_fict -pi
+#! SET max_eabf.t2_fict pi
+ 0.000000  -3.0750  -3.1082  -3.0750  -3.1082  -0.0000  -0.0000
+ 0.005000  -3.0833  -3.0250  -3.1409  -2.9900  -0.0164   0.0100
+ 0.010000  -3.0682  -2.8407   3.1111  -2.8975  -0.0000  -0.0000
+ 0.015000  -3.0406  -3.0014  -3.0532  -2.7895  -0.0133   0.0468
+ 0.020000  -3.0855  -3.0485  -2.8663  -2.7288   0.0212   0.0805
+ 0.025000  -3.1023   3.0335  -2.6940  -2.6510   0.0634   0.1325
+ 0.030000   3.0682  -2.9541  -2.5845  -2.5950   0.1126   0.1445
+ 0.035000   2.9670   2.8332  -2.6473  -2.6636   0.1508   0.1877
+ 0.040000   3.1264  -2.9302  -2.7108  -2.6555   0.1637   0.1838
+ 0.045000  -3.1150   3.0851  -2.8386  -2.6018   0.1629   0.2010
+ 0.050000   2.9720  -3.0383  -2.9569  -2.6114   0.1668   0.2052
+ 0.055000  -3.1376  -3.0473  -3.0942  -2.6090   0.1539   0.2092
diff --git a/regtest/drr/rt-eabf/config b/regtest/drr/rt-eabf/config
new file mode 100644
index 0000000000000000000000000000000000000000..9d401dbeeb7e08e90615e50b59941bf0fa83c10e
--- /dev/null
+++ b/regtest/drr/rt-eabf/config
@@ -0,0 +1,4 @@
+type=driver
+plumed_needs=boost_serialization
+plumed_modules=drr
+arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
diff --git a/regtest/drr/rt-eabf/forces.reference b/regtest/drr/rt-eabf/forces.reference
new file mode 100644
index 0000000000000000000000000000000000000000..ea3eb1904e655c9265c6644fb40df9499bd22458
--- /dev/null
+++ b/regtest/drr/rt-eabf/forces.reference
@@ -0,0 +1,1608 @@
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diff --git a/regtest/drr/rt-eabf/plumed.dat b/regtest/drr/rt-eabf/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..470d5403b99ab008168592e488ca9ec1e847f4fc
--- /dev/null
+++ b/regtest/drr/rt-eabf/plumed.dat
@@ -0,0 +1,4 @@
+TORSION ATOMS=2,5,6,7  LABEL=t1
+TORSION ATOMS=5,6,7,9  LABEL=t2
+eabf: DRR ARG=t1,t2 GRID_MIN=-pi,-pi GRID_MAX=pi,pi GRID_BIN=3,3 OUTPUTFREQ=10 FRICTION=2.0,2.0 TAU=0.1,0.1 FULLSAMPLES=2 TEMP=300
+PRINT ARG=t1,t2,eabf.t1_fict,eabf.t2_fict,eabf.t1_biasforce,eabf.t2_biasforce STRIDE=1 FILE=colvar FMT=%8.4f
diff --git a/regtest/drr/rt-eabf/trajectory.xyz b/regtest/drr/rt-eabf/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fdd693013b1036c6e5efa6a2880c3065a3e9d410
--- /dev/null
+++ b/regtest/drr/rt-eabf/trajectory.xyz
@@ -0,0 +1,16 @@
+2
+0 0 0
+X 0 0 0
+X 0 0 1
+2
+0 0 0
+X 0 0 0
+X 0 0 2
+2
+0 0 0
+X 0 0 0
+X 0 0 3
+2
+0 0 0
+X 0 0 0
+X 0 0 4
diff --git a/regtest/drr/rt-extract/Makefile b/regtest/drr/rt-extract/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/drr/rt-extract/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/drr/rt-extract/config b/regtest/drr/rt-extract/config
new file mode 100644
index 0000000000000000000000000000000000000000..61512b13312e44d9ee563b61a80761b6ee0d4013
--- /dev/null
+++ b/regtest/drr/rt-extract/config
@@ -0,0 +1,4 @@
+type=plumed
+plumed_needs=boost_serialization
+plumed_modules=drr
+arg="drr_tool --extract test.drrstate"
diff --git a/regtest/drr/rt-extract/test.abf.count.reference b/regtest/drr/rt-extract/test.abf.count.reference
new file mode 100644
index 0000000000000000000000000000000000000000..6f3bdb0c48204c9b24874a4b314a84aa1dd5e632
--- /dev/null
+++ b/regtest/drr/rt-extract/test.abf.count.reference
@@ -0,0 +1,202 @@
+# 1
+# 1.19999999999999996 0.01000000000000000 200 0
+ 1.205000000 205672
+ 1.215000000 204701
+ 1.225000000 201821
+ 1.235000000 200285
+ 1.245000000 200729
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diff --git a/regtest/drr/rt-extract/test.abf.grad.reference b/regtest/drr/rt-extract/test.abf.grad.reference
new file mode 100644
index 0000000000000000000000000000000000000000..15e666fb92c8faebd4b8aee94af3598ef550a8cf
--- /dev/null
+++ b/regtest/drr/rt-extract/test.abf.grad.reference
@@ -0,0 +1,202 @@
+# 1
+# 1.19999999999999996 0.01000000000000000 200 0
+ 1.205000000 -146.326095358
+ 1.215000000 -154.481626858
+ 1.225000000 -156.174164372
+ 1.235000000 -138.393784790
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diff --git a/regtest/drr/rt-extract/test.abf.pmf.reference b/regtest/drr/rt-extract/test.abf.pmf.reference
new file mode 100644
index 0000000000000000000000000000000000000000..1c7aea4448689ddd0ba562b8fa108aa9e26ac029
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diff --git a/regtest/drr/rt-extract/test.czar.count.reference b/regtest/drr/rt-extract/test.czar.count.reference
new file mode 100644
index 0000000000000000000000000000000000000000..7dcd23851a54ea614815837d92c7d7c4e6a89e9e
--- /dev/null
+++ b/regtest/drr/rt-extract/test.czar.count.reference
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diff --git a/regtest/drr/rt-extract/test.czar.grad.reference b/regtest/drr/rt-extract/test.czar.grad.reference
new file mode 100644
index 0000000000000000000000000000000000000000..4ee024ac2661745df8671f45ee3ae64090371882
--- /dev/null
+++ b/regtest/drr/rt-extract/test.czar.grad.reference
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+ 3.195000000 207.692997028
diff --git a/regtest/drr/rt-extract/test.czar.pmf.reference b/regtest/drr/rt-extract/test.czar.pmf.reference
new file mode 100644
index 0000000000000000000000000000000000000000..02bc001ed5b8bbe88e18572112980094289018f5
--- /dev/null
+++ b/regtest/drr/rt-extract/test.czar.pmf.reference
@@ -0,0 +1,201 @@
+1.200000000 0.000000000
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diff --git a/regtest/drr/rt-extract/test.drrstate b/regtest/drr/rt-extract/test.drrstate
new file mode 100644
index 0000000000000000000000000000000000000000..2a0133fd2ef1d1be8c1c8fe295c8e88a7b7a6515
Binary files /dev/null and b/regtest/drr/rt-extract/test.drrstate differ
diff --git a/src/.gitignore b/src/.gitignore
index 4bbc58a6d50a6b37719fcaaf083595e62797eeed..39c04a0c97b001e496000bc57b53b60f5b34b664 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -12,6 +12,7 @@
 !/config
 !/core
 !/crystallization
+!/drr
 !/eds
 !/function
 !/generic
diff --git a/src/drr/.gitignore b/src/drr/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..8a5c88d566810bd4435eb522e8ea0dd0ea4d2c92
--- /dev/null
+++ b/src/drr/.gitignore
@@ -0,0 +1,11 @@
+/*
+# in this directory, only accept source, Makefile and README
+!/.gitignore
+!/*.c
+!/*.cpp
+!/*.h
+!/Makefile
+!/README
+!/README.md
+!/COPYRIGHT
+!/module.type
diff --git a/src/drr/COPYRIGHT b/src/drr/COPYRIGHT
new file mode 100644
index 0000000000000000000000000000000000000000..aa269d78aa92f344b8fecfb26f8f22b0b9d8f6df
--- /dev/null
+++ b/src/drr/COPYRIGHT
@@ -0,0 +1,15 @@
+    Copyright (c) 2017 of Haochuan Chen (excluding colvar_UIestimator.h)
+    Copyright (c) 2017 of Haohao Fu (colvar_UIestimator.h)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>. 
diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..f07fa08025e631fa736c2e7a87a10b6f9aa0ef7f
--- /dev/null
+++ b/src/drr/DRR.cpp
@@ -0,0 +1,468 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+    Copyright (c) 2017 of Haochuan Chen (excluding colvar_UIestimator.h)
+    Copyright (c) 2017 of Haohao Fu (colvar_UIestimator.h)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifdef __PLUMED_HAS_BOOST_SERIALIZATION
+#include "DRR.h"
+
+namespace PLMD {
+namespace drr {
+
+bool DRRAxis::isInBoundary(double x) const {
+  if (x < min || x > max)
+    return false;
+  else
+    return true;
+}
+
+DRRAxis DRRAxis::merge(const DRRAxis &d1, const DRRAxis &d2) {
+  const double newmin = std::min(d1.getMin(), d2.getMin());
+  const double newmax = std::max(d1.getMax(), d2.getMax());
+  const double newWidth = d1.getWidth();
+  const size_t newbins = size_t(std::nearbyint((newmax - newmin) / newWidth));
+  const bool newpbc = d1.isPeriodic();
+  const double newdmin = std::min(d1.getDomainMin(), d2.getDomainMin());
+  const double newdmax = std::max(d1.getDomainMax(), d2.getDomainMax());
+  DRRAxis result(newmin, newmax, newbins, newpbc, newdmin, newdmax);
+  return result;
+}
+
+std::vector<double> DRRAxis::getMiddlePoints() {
+  std::vector<double> result(nbins, 0);
+  const double width = getWidth();
+  double temp = min - width / 2;
+  std::generate(std::begin(result), std::end(result), [&]() {
+    temp += width;
+    return temp;
+  });
+  return result;
+}
+
+size_t DRRForceGrid::index1D(const DRRAxis &c, double x) {
+#ifdef DEBUG_DRR
+  if (x < c.min || x > c.max) {
+    std::cerr << "This is a bug!" << '\n';
+    std::cerr << "CV should be larger than minimal value or smaller than the "
+              "maximum value of dimension."
+              << '\n';
+    std::cerr << "min = " << c.min << '\n';
+    std::cerr << "max = " << c.max << '\n';
+    std::cerr << "x = " << x << std::endl;
+    std::abort();
+  }
+#endif
+  size_t idx = size_t(std::floor((x - c.min) / c.binWidth));
+  idx = (idx == c.nbins) ? (c.nbins - 1) : idx;
+  return idx;
+}
+
+void DRRForceGrid::fillTable(const std::vector<std::vector<double>> &in) {
+  table.resize(ndims, std::vector<double>(sampleSize, 0));
+  for (size_t i = 0; i < ndims; ++i) {
+    size_t repeatAll = 1, repeatOne = 1;
+    for (size_t j = i + 1; j < ndims; ++j)
+      repeatOne *= in[j].size();
+    for (size_t j = 0; j < i; ++j)
+      repeatAll *= in[j].size();
+    size_t in_i_sz = in[i].size();
+    for (size_t l = 0; l < in_i_sz; ++l)
+      std::fill_n(std::begin(table[i]) + l * repeatOne, repeatOne, in[i][l]);
+    for (size_t k = 0; k < repeatAll - 1; ++k)
+      std::copy_n(std::begin(table[i]), repeatOne * in_i_sz,
+                  std::begin(table[i]) + repeatOne * in_i_sz * (k + 1));
+  }
+}
+
+DRRForceGrid::DRRForceGrid()
+  : suffix(""), ndims(0), dimensions(0), sampleSize(0), forceSize(0),
+    headers(""), table(0), forces(0), samples(0), endpoints(0), shifts(0) {}
+
+DRRForceGrid::DRRForceGrid(const std::vector<DRRAxis> &p_dimensions,
+                           const std::string &p_suffix, bool initializeTable)
+  : suffix(p_suffix), ndims(p_dimensions.size()), dimensions(p_dimensions) {
+  sampleSize = 1;
+  std::vector<std::vector<double>> mp(ndims);
+  std::stringstream ss;
+  ss << "# " << ndims << '\n';
+  shifts.resize(ndims, 0);
+  for (size_t i = 0; i < ndims; ++i) {
+    sampleSize = dimensions[i].nbins * sampleSize;
+    mp[i] = dimensions[i].getMiddlePoints();
+    shifts[i] = std::accumulate(
+                  std::begin(dimensions), std::begin(dimensions) + i, size_t(1),
+    [](size_t k, const DRRAxis &d) { return k * d.getBins(); });
+    ss.precision(std::numeric_limits<double>::max_digits10);
+    ss << std::fixed << "# " << dimensions[i].min << ' '
+       << dimensions[i].getWidth() << ' ' << dimensions[i].nbins;
+    if (dimensions[i].isPeriodic())
+      ss << " 1" << '\n';
+    else
+      ss << " 0" << '\n';
+  }
+  headers = ss.str();
+  if (initializeTable)
+    fillTable(mp);
+  forceSize = sampleSize * ndims;
+  forces.resize(forceSize, 0.0);
+  samples.resize(sampleSize, 0);
+  // For 1D pmf
+  if (ndims == 1) {
+    endpoints.resize(dimensions[0].nbins + 1, 0);
+    double ep = dimensions[0].min;
+    double stride = dimensions[0].getWidth();
+    for (auto &i : endpoints) {
+      i = ep;
+      ep += stride;
+    }
+  }
+}
+
+bool DRRForceGrid::isInBoundary(const std::vector<double> &pos) const {
+  bool result = true;
+  for (size_t i = 0; i < ndims; ++i) {
+    if (pos[i] < dimensions[i].min || pos[i] > dimensions[i].max)
+      return false;
+  }
+  return result;
+}
+
+size_t DRRForceGrid::sampleAddress(const std::vector<double> &pos) const {
+  size_t saddr = 0;
+  for (size_t i = 0; i < ndims; ++i) {
+    saddr += shifts[i] * index1D(dimensions[i], pos[i]);
+  }
+  return saddr;
+}
+
+bool DRRForceGrid::store(const std::vector<double> &pos,
+                         const std::vector<double> &f,
+                         unsigned long int nsamples) {
+  if (isInBoundary(pos)) {
+    if (nsamples == 0)
+      return true;
+    const size_t baseaddr = sampleAddress(pos) * ndims;
+    samples[baseaddr / ndims] += nsamples;
+    auto it_fa = std::begin(forces) + baseaddr;
+    std::transform(std::begin(f), std::end(f), it_fa, it_fa,
+                   std::plus<double>());
+    return true;
+  } else {
+    return false;
+  }
+}
+
+std::vector<DRRAxis> DRRForceGrid::merge(const std::vector<DRRAxis> &dA,
+    const std::vector<DRRAxis> &dB) {
+  std::vector<DRRAxis> dR(dA.size());
+  std::transform(std::begin(dA), std::end(dA), std::begin(dB), std::begin(dR),
+                 DRRAxis::merge);
+  return dR;
+}
+
+std::vector<double>
+DRRForceGrid::getAccumulatedForces(const std::vector<double> &pos) const {
+  std::vector<double> result(ndims, 0);
+  if (!isInBoundary(pos))
+    return result;
+  const size_t baseaddr = sampleAddress(pos) * ndims;
+  std::copy(std::begin(forces) + baseaddr,
+            std::begin(forces) + baseaddr + ndims, std::begin(result));
+  return result;
+}
+
+unsigned long int DRRForceGrid::getCount(const std::vector<double> &pos,
+    bool SkipCheck) const {
+  if (!SkipCheck) {
+    if (!isInBoundary(pos)) {
+      return 0;
+    }
+  }
+  return samples[sampleAddress(pos)];
+}
+
+std::vector<double> DRRForceGrid::getGradient(const std::vector<double> &pos,
+    bool SkipCheck) const {
+  std::vector<double> result(ndims, 0);
+  if (!SkipCheck) {
+    if (!isInBoundary(pos)) {
+      return result;
+    }
+  }
+  const size_t baseaddr = sampleAddress(pos) * ndims;
+  if (samples[baseaddr / ndims] == 0)
+    return result;
+  auto it_fa = std::begin(forces) + baseaddr;
+  std::transform(it_fa, it_fa + ndims, std::begin(result), [&](double fa) {
+    return (-1.0) * fa / samples[baseaddr / ndims];
+  });
+  return result;
+}
+
+std::vector<double>
+DRRForceGrid::getCountsLogDerivative(const std::vector<double> &pos) const {
+  const size_t addr = sampleAddress(pos);
+  const unsigned long int count_this = samples[addr];
+  std::vector<double> result(ndims, 0);
+  for (size_t i = 0; i < ndims; ++i) {
+    const double binWidth = dimensions[i].getWidth();
+    const size_t addr_first =
+      addr - shifts[i] * index1D(dimensions[i], pos[i]) + 0;
+    const size_t addr_last = addr_first + shifts[i] * (dimensions[i].nbins - 1);
+    if (addr == addr_first) {
+      if (dimensions[i].periodic == true) {
+        const unsigned long int &count_next = samples[addr + shifts[i]];
+        const unsigned long int &count_prev = samples[addr_last];
+        if (count_next != 0 && count_prev != 0)
+          result[i] =
+            (std::log(count_next) - std::log(count_prev)) / (2 * binWidth);
+      } else {
+        const unsigned long int &count_next = samples[addr + shifts[i]];
+        const unsigned long int &count_next2 = samples[addr + shifts[i] * 2];
+        if (count_next != 0 && count_this != 0 && count_next2 != 0)
+          result[i] =
+            (std::log(count_next2) * (-1.0) + std::log(count_next) * 4.0 -
+             std::log(count_this) * 3.0) /
+            (2.0 * binWidth);
+      }
+    } else if (addr == addr_last) {
+      if (dimensions[i].periodic == true) {
+        const unsigned long int &count_prev = samples[addr - shifts[i]];
+        const unsigned long int &count_next = samples[addr_first];
+        if (count_next != 0 && count_prev != 0)
+          result[i] =
+            (std::log(count_next) - std::log(count_prev)) / (2 * binWidth);
+      } else {
+        const unsigned long int &count_prev = samples[addr - shifts[i]];
+        const unsigned long int &count_prev2 = samples[addr - shifts[i] * 2];
+        if (count_prev != 0 && count_this != 0 && count_prev2 != 0)
+          result[i] = (std::log(count_this) * 3.0 - std::log(count_prev) * 4.0 +
+                       std::log(count_prev2)) /
+                      (2.0 * binWidth);
+      }
+    } else {
+      const unsigned long int &count_prev = samples[addr - shifts[i]];
+      const unsigned long int &count_next = samples[addr + shifts[i]];
+      if (count_next != 0 && count_prev != 0)
+        result[i] =
+          (std::log(count_next) - std::log(count_prev)) / (2 * binWidth);
+    }
+  }
+  return result;
+}
+
+// Write the gradients to a .grad file.
+void DRRForceGrid::writeGrad(std::string filename) const {
+  std::stringstream ssg;
+  std::fstream fsgrad;
+  filename += suffix + ".grad";
+  ssg << headers;
+  ssg << std::left << std::fixed << std::setprecision(OUTPUTPRECISION);
+  for (size_t i = 0; i < sampleSize; ++i) {
+    std::vector<double> pos(ndims, 0);
+    for (size_t j = 0; j < ndims; ++j) {
+      pos[j] = table[j][i];
+      ssg << ' ' << table[j][i];
+    }
+    const std::vector<double> f = getGradient(pos, true);
+    for (const auto &i : f)
+      ssg << ' ' << i;
+    ssg << '\n';
+  }
+  fsgrad.open(filename.c_str(), std::ios_base::out);
+  fsgrad.write(ssg.str().c_str(), ssg.str().length());
+  fsgrad.close();
+}
+
+void DRRForceGrid::write1DPMF(std::string filename) const {
+  std::stringstream ssp;
+  std::fstream fspmf;
+  filename += suffix + ".pmf";
+  const double w = dimensions[0].getWidth();
+  double pmf = 0;
+  ssp << std::fixed << std::setprecision(OUTPUTPRECISION) << endpoints[0] << ' '
+      << pmf << '\n';
+  for (size_t i = 0; i < dimensions[0].nbins; ++i) {
+    std::vector<double> pos(1, 0);
+    pos[0] = table[0][i];
+    const std::vector<double> f = getGradient(pos, true);
+    ssp << endpoints[i + 1];
+    pmf += f[0] * w;
+    ssp << ' ' << pmf << '\n';
+  }
+  fspmf.open(filename.c_str(), std::ios_base::out);
+  fspmf.write(ssp.str().c_str(), ssp.str().length());
+  fspmf.close();
+}
+
+// Write the gradients to a .count file.
+void DRRForceGrid::writeCount(std::string filename) const {
+  std::stringstream ssc;
+  std::fstream fscount;
+  filename += suffix + ".count";
+  ssc << headers;
+  ssc << std::left << std::fixed << std::setprecision(OUTPUTPRECISION);
+  std::vector<double> pos(ndims, 0);
+  for (size_t i = 0; i < sampleSize; ++i) {
+    for (size_t j = 0; j < ndims; ++j) {
+      pos[j] = table[j][i];
+      ssc << ' ' << table[j][i];
+    }
+    ssc << ' ' << getCount(pos, true) << '\n';
+  }
+  fscount.open(filename.c_str(), std::ios_base::out);
+  fscount.write(ssc.str().c_str(), ssc.str().length());
+  fscount.close();
+}
+
+void DRRForceGrid::writeAll(const std::string &filename) const {
+  std::stringstream ssc, ssg;
+  std::fstream fscount, fsgrad;
+  std::string countname = filename + suffix + ".count";
+  std::string gradname = filename + suffix + ".grad";
+  ssc << headers << std::left << std::fixed
+      << std::setprecision(OUTPUTPRECISION);
+  ssg << headers << std::left << std::fixed
+      << std::setprecision(OUTPUTPRECISION);
+  std::vector<double> pos(ndims, 0);
+  for (size_t i = 0; i < sampleSize; ++i) {
+    for (size_t j = 0; j < ndims; ++j) {
+      pos[j] = table[j][i];
+      ssc << ' ' << table[j][i];
+      ssg << ' ' << table[j][i];
+    }
+    ssc << ' ' << getCount(pos, true) << '\n';
+    //     ssc << ' ' << samples[i] << '\n';
+    std::vector<double> f = getGradient(pos, true);
+    for (const auto &i : f)
+      ssg << ' ' << i;
+    ssg << '\n';
+  }
+  fscount.open(countname.c_str(), std::ios_base::out);
+  fsgrad.open(gradname.c_str(), std::ios_base::out);
+  fscount.write(ssc.str().c_str(), ssc.str().length());
+  fsgrad.write(ssg.str().c_str(), ssg.str().length());
+  fscount.close();
+  fsgrad.close();
+  if (ndims == 1) {
+    write1DPMF(filename);
+  }
+}
+
+bool ABF::store_getbias(const std::vector<double> &pos,
+                        const std::vector<double> &f,
+                        std::vector<double> &fbias, double fullsamples) {
+  if (!isInBoundary(pos)) {
+    std::fill(std::begin(fbias), std::end(fbias), 0.0);
+    return false;
+  }
+  const size_t baseaddr = sampleAddress(pos);
+  unsigned long int &count = samples[baseaddr];
+  ++count;
+  double factor = 2 * (static_cast<double>(count)) / fullsamples - 1;
+  factor = factor < 0 ? 0 : factor > 1 ? 1 : factor; // Clamp to [0,1]
+  auto it_fa = std::begin(forces) + baseaddr * ndims;
+  auto it_fb = std::begin(fbias);
+  auto it_f = std::begin(f);
+  do {
+    (*it_fa) += (*it_f); // Accumulate instantaneous force
+    (*it_fb) =
+      factor * (*it_fa) * (-1.0) / static_cast<double>(count); // Calculate bias force
+    ++it_fa;
+    ++it_fb;
+    ++it_f;
+  } while (it_f != std::end(f));
+
+  return true;
+}
+
+ABF ABF::mergewindow(const ABF &aWA, const ABF &aWB) {
+  const std::vector<DRRAxis> dA = aWA.getDimensions();
+  const std::vector<DRRAxis> dB = aWB.getDimensions();
+  const std::vector<DRRAxis> dR = merge(dA, dB);
+  const std::string suffix = ".abf";
+  ABF result(dR, suffix);
+  const std::vector<std::vector<double>> table = result.getTable();
+  const size_t nrows = result.getSampleSize();
+  const size_t ncols = result.getNumberOfDimension();
+  std::vector<double> pos(ncols, 0);
+  for (size_t i = 0; i < nrows; ++i) {
+    for (size_t j = 0; j < ncols; ++j) {
+      pos[j] = table[j][i];
+    }
+    const unsigned long int countA = aWA.getCount(pos, false);
+    const unsigned long int countB = aWB.getCount(pos, false);
+    const std::vector<double> aForceA = aWA.getAccumulatedForces(pos);
+    const std::vector<double> aForceB = aWB.getAccumulatedForces(pos);
+    result.store(pos, aForceA, countA);
+    result.store(pos, aForceB, countB);
+  }
+  return result;
+}
+
+std::vector<double> CZAR::getGradient(const std::vector<double> &pos,
+                                      bool SkipCheck) const {
+  std::vector<double> result(ndims, 0);
+  if (!SkipCheck) {
+    if (!isInBoundary(pos)) {
+      return result;
+    }
+  }
+  if (kbt <= std::numeric_limits<double>::epsilon()) {
+    std::cerr << "ERROR! The kbt shouldn't be zero when use CZAR estimator. "
+              << '\n';
+    std::abort();
+  }
+  const size_t baseaddr = sampleAddress(pos) * ndims;
+  const std::vector<double> log_deriv(getCountsLogDerivative(pos));
+  if (samples[baseaddr / ndims] == 0)
+    return result;
+  auto it_fa = std::begin(forces) + baseaddr;
+  std::transform(it_fa, it_fa + ndims, std::begin(log_deriv),
+  std::begin(result), [&](double fa, double ld) {
+    return fa * (-1.0) / samples[baseaddr / ndims] - kbt * ld;
+  });
+  return result;
+}
+
+CZAR CZAR::mergewindow(const CZAR &cWA, const CZAR &cWB) {
+  const std::vector<DRRAxis> dA = cWA.getDimensions();
+  const std::vector<DRRAxis> dB = cWB.getDimensions();
+  const std::vector<DRRAxis> dR = merge(dA, dB);
+  const double newkbt = cWA.getkbt();
+  const std::string suffix = ".czar";
+  CZAR result(dR, suffix, newkbt);
+  const std::vector<std::vector<double>> table = result.getTable();
+  const size_t nrows = result.getSampleSize();
+  const size_t ncols = result.getNumberOfDimension();
+  std::vector<double> pos(ncols, 0);
+  for (size_t i = 0; i < nrows; ++i) {
+    for (size_t j = 0; j < ncols; ++j) {
+      pos[j] = table[j][i];
+    }
+    const unsigned long int countA = cWA.getCount(pos);
+    const unsigned long int countB = cWB.getCount(pos);
+    const std::vector<double> aForceA = cWA.getAccumulatedForces(pos);
+    const std::vector<double> aForceB = cWB.getAccumulatedForces(pos);
+    result.store(pos, aForceA, countA);
+    result.store(pos, aForceB, countB);
+  }
+  return result;
+}
+
+}
+}
+
+#endif
diff --git a/src/drr/DRR.h b/src/drr/DRR.h
new file mode 100644
index 0000000000000000000000000000000000000000..8081545b5c2a3f7a4a65d1e9d6205d91faa99004
--- /dev/null
+++ b/src/drr/DRR.h
@@ -0,0 +1,336 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+    Copyright (c) 2017 of Haochuan Chen (excluding colvar_UIestimator.h)
+    Copyright (c) 2017 of Haohao Fu (colvar_UIestimator.h)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_drr_DRR_h
+#define __PLUMED_drr_DRR_h
+// Build requirement: boost, c++11 compatible compiler.
+#ifdef __PLUMED_HAS_BOOST_SERIALIZATION
+
+#include <algorithm>
+#include <cmath>
+#include <cstddef>
+#include <cstdlib>
+#include <fstream>
+#include <iomanip>
+#include <iostream>
+#include <iterator>
+#include <limits>
+#include <numeric>
+#include <sstream>
+
+// boost headers for serialization
+#include <boost/archive/binary_iarchive.hpp>
+#include <boost/archive/binary_oarchive.hpp>
+#include <boost/serialization/string.hpp>
+#include <boost/serialization/vector.hpp>
+
+namespace PLMD {
+namespace drr {
+
+/// This class can store the minimum, maximum and bins of a dimension(axis).
+class DRRAxis {
+public:
+  /// Default empty constructor
+  DRRAxis() {
+    min = max = 0.0;
+    nbins = 0;
+    periodic = false;
+    domainMax = domainMin = 0.0;
+    binWidth = 0.0;
+  }
+  /// Constructor using maximum value, minimum value and the number of bins(No
+  /// pbc)
+  DRRAxis(double l, double h, size_t n)
+    : min(l), max(h), nbins(n), periodic(false), domainMax(0), domainMin(0),
+      binWidth((max - min) / double(nbins)) {}
+  /// PBC-aware constructor
+  DRRAxis(double l, double h, size_t n, bool pbc, double dMax, double dMin)
+    : min(l), max(h), nbins(n), periodic(pbc), domainMax(dMax),
+      domainMin(dMin), binWidth((max - min) / double(nbins)) {}
+  /// Set values
+  void set(double l, double h, size_t n, bool pbc = false, double dmax = 0,
+           double dmin = 0) {
+    min = l;
+    max = h;
+    nbins = n;
+    periodic = pbc;
+    domainMax = dmax;
+    domainMin = dmin;
+    binWidth = (max - min) / nbins;
+  }
+  /// Set PBC data
+  void setPeriodicity(double dmax, double dmin) {
+    domainMax = dmax;
+    domainMin = dmin;
+    periodic = true;
+  }
+  /// Getters
+  double getMin() const { return this->min; }
+  double getMax() const { return this->max; }
+  double getWidth() const { return binWidth; }
+  double getDomainMax() const { return this->domainMax; }
+  double getDomainMin() const { return this->domainMin; }
+  size_t getBins() const { return this->nbins; }
+
+  /// Check periodicity
+  bool isPeriodic() const { return this->periodic; }
+
+  /// Check whether x is in this axis
+  bool isInBoundary(double x) const;
+  /// Get an array of middle points of each bins
+  std::vector<double> getMiddlePoints();
+
+  /// Combine two axes if they share the same bin width.
+  static DRRAxis merge(const DRRAxis &d1, const DRRAxis &d2);
+
+  friend class DRRForceGrid;
+
+protected:
+  double min;       // Minimum value
+  double max;       // Maximum value
+  size_t nbins;     // Number of bins
+  bool periodic;    // Periodicity
+  double domainMax; // Maybe useless?
+  double domainMin; // Maybe useless?
+  friend class boost::serialization::access;
+  /// Use boost serialization
+  template <typename Archive>
+  void save(Archive &ar, const unsigned int version) const {
+    ar &min;
+    ar &max;
+    ar &nbins;
+    ar &periodic;
+    ar &domainMax;
+    ar &domainMin;
+  }
+  /// Split save and load. The bin width is calculated after initialization.
+  template <typename Archive>
+  void load(Archive &ar, const unsigned int version) {
+    ar &min;
+    ar &max;
+    ar &nbins;
+    ar &periodic;
+    ar &domainMax;
+    ar &domainMin;
+    binWidth = (max - min) / double(nbins);
+  }
+  template <typename Archive>
+  void serialize(Archive &ar, const unsigned int version) {
+    boost::serialization::split_member(ar, *this, version);
+  }
+
+private:
+  double binWidth; // bin width
+};
+
+/// A class for collecting instantaneous forces, calculating average forces and
+/// build CV histogram.
+class DRRForceGrid {
+public:
+  /// Empty constructor
+  DRRForceGrid();
+  /// "Real" constructor
+  /// The 2D table vector is mainly used for print grid points in grad and count
+  /// file.
+  /// So when use binary output we can set initializeTable to false to save
+  /// memory.
+  explicit DRRForceGrid(const std::vector<DRRAxis> &p_dimensions,
+                        const std::string &p_suffix,
+                        bool initializeTable = true);
+  /// Check whether a point is in this grid
+  bool isInBoundary(const std::vector<double> &pos) const;
+  //  /// Get internal indices of a point
+  //  std::vector<size_t> index(const std::vector<double> &pos) const;
+  /// Get internal counts address of a point
+  size_t sampleAddress(const std::vector<double> &pos) const;
+  /// Store instantaneous forces of a point
+  /// nsamples > 1 is useful for merging windows
+  bool store(const std::vector<double> &pos, const std::vector<double> &f,
+             unsigned long int nsamples = 1);
+  /// Get accumulated forces of a point
+  std::vector<double>
+  getAccumulatedForces(const std::vector<double> &pos) const;
+  /// Get counts of a point
+  unsigned long int getCount(const std::vector<double> &pos,
+                             bool SkipCheck = false) const;
+  /// Virtual function! get gradients of a point
+  /// CZAR and naive(ABF) have different gradient formulae
+  virtual std::vector<double> getGradient(const std::vector<double> &pos,
+                                          bool SkipCheck = false) const;
+  /// Calculate dln(ρ)/dz, useful for CZAR
+  /// This function may be moved to CZAR class in the future
+  std::vector<double>
+  getCountsLogDerivative(const std::vector<double> &pos) const;
+  /// Write grad file
+  void writeGrad(std::string filename) const;
+  /// Write 1D pmf file on one dimensional occasion
+  void write1DPMF(std::string filename) const;
+  /// Write count file
+  void writeCount(std::string filename) const;
+  /// Write necessary output file in one function
+  void writeAll(const std::string &filename) const;
+  /// Miscellaneous getter functions, useful for merging windows
+  std::vector<DRRAxis> getDimensions() const { return this->dimensions; }
+  size_t getNumberOfDimension() const { return ndims; }
+  size_t getSampleSize() const { return sampleSize; }
+  std::vector<std::vector<double>> getTable() const { return table; }
+  /// merge windows
+  static std::vector<DRRAxis> merge(const std::vector<DRRAxis> &dA,
+                                    const std::vector<DRRAxis> &dB);
+  /// Get suffix
+  std::string getSuffix() const { return suffix; }
+  // Destructor
+  virtual ~DRRForceGrid() {}
+
+protected:
+  /// The output suffix appended before .grad(.czar.grad) and
+  /// .count(.czar.count)
+  std::string suffix;
+  /// Number of dimensions
+  size_t ndims;
+  /// Store each axes
+  std::vector<DRRAxis> dimensions;
+  /// Size of samples
+  size_t sampleSize;
+  /// Size of forces
+  size_t forceSize;
+  /// The header lines of .grad and .count files
+  std::string headers;
+  /// A table stores the middle points of all dimensions.
+  /// For output in .grad and .count files
+  std::vector<std::vector<double>> table;
+  /// Store the average force of each bins
+  std::vector<double> forces;
+  /// Store counts of each bins
+  std::vector<unsigned long int> samples;
+  /// Only for 1D pmf output
+  std::vector<double> endpoints;
+  /// For (possibly) faster indexing
+  std::vector<size_t> shifts;
+  /// Output precision
+  /// The abf_intergrate program has precision requirement.
+  /// I test 9 and it just works.
+  static const size_t OUTPUTPRECISION = 9;
+
+  /// Miscellaneous helper functions
+  static size_t index1D(const DRRAxis &c, double x);
+  void fillTable(const std::vector<std::vector<double>> &in);
+
+  /// Boost serialization functions
+  friend class boost::serialization::access;
+  template <class Archive>
+  void save(Archive &ar, const unsigned int version) const {
+    // Don't save all members.
+    ar << suffix;
+    ar << dimensions;
+    ar << forces;
+    ar << samples;
+  }
+  template <class Archive> void load(Archive &ar, const unsigned int version) {
+    ar >> suffix;
+    ar >> dimensions;
+    ar >> forces;
+    ar >> samples;
+    // Restore other members.
+    ndims = dimensions.size();
+    sampleSize = samples.size();
+    forceSize = forces.size();
+    std::stringstream ss;
+    ss << "# " << ndims << '\n';
+    std::vector<std::vector<double>> mp(ndims);
+    shifts.resize(ndims, 0);
+    for (size_t i = 0; i < ndims; ++i) {
+      mp[i] = dimensions[i].getMiddlePoints();
+      shifts[i] = std::accumulate(
+                    std::begin(dimensions), std::begin(dimensions) + i, size_t(1),
+      [](size_t k, const DRRAxis &d) { return k * d.getBins(); });
+      ss.precision(std::numeric_limits<double>::max_digits10);
+      ss << std::fixed << "# " << dimensions[i].min << ' '
+         << dimensions[i].getWidth() << ' ' << dimensions[i].nbins;
+      if (dimensions[i].isPeriodic())
+        ss << " 1" << '\n';
+      else
+        ss << " 0" << '\n';
+    }
+    fillTable(mp);
+    headers = ss.str();
+    // For 1D pmf
+    if (ndims == 1) {
+      endpoints.resize(dimensions[0].nbins + 1, 0);
+      double ep = dimensions[0].min;
+      double stride = dimensions[0].getWidth();
+      for (auto it = std::begin(endpoints); it != std::end(endpoints); ++it) {
+        (*it) = ep;
+        ep += stride;
+      }
+    }
+  }
+  template <typename Archive>
+  void serialize(Archive &ar, const unsigned int version) {
+    boost::serialization::split_member(ar, *this, version);
+  }
+};
+
+class ABF : public DRRForceGrid {
+public:
+  ABF() {}
+  ABF(const std::vector<DRRAxis> &p_dimensions, const std::string &p_suffix,
+      bool initializeTable = true)
+    : DRRForceGrid(p_dimensions, p_suffix, initializeTable) {}
+  // Store the "instantaneous" spring force of a point and get ABF bias forces.
+  bool store_getbias(const std::vector<double> &pos,
+                     const std::vector<double> &f, std::vector<double> &fbias,
+                     double fullsamples);
+  static ABF mergewindow(const ABF &aWA, const ABF &aWB);
+  ~ABF() {}
+
+private:
+  // Boost serialization
+  friend class boost::serialization::access;
+  template <typename Archive>
+  void serialize(Archive &ar, const unsigned int version) {
+    ar &boost::serialization::base_object<DRRForceGrid>(*this);
+  }
+};
+
+class CZAR : public DRRForceGrid {
+public:
+  CZAR() : kbt(0) {}
+  CZAR(const std::vector<DRRAxis> &p_dimensions, const std::string &p_suffix,
+       double p_kbt, bool initializeTable = true)
+    : DRRForceGrid(p_dimensions, p_suffix, initializeTable), kbt(p_kbt) {}
+  std::vector<double> getGradient(const std::vector<double> &pos,
+                                  bool SkipCheck = false) const;
+  double getkbt() const { return kbt; }
+  void setkbt(double p_kbt) { kbt = p_kbt; }
+  static CZAR mergewindow(const CZAR &cWA, const CZAR &cWB);
+  ~CZAR() {}
+
+private:
+  double kbt;
+  friend class boost::serialization::access;
+  template <typename Archive>
+  void serialize(Archive &ar, const unsigned int version) {
+    ar &boost::serialization::base_object<DRRForceGrid>(*this);
+    ar &kbt;
+  }
+};
+}
+}
+
+#endif
+#endif
diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp
new file mode 100755
index 0000000000000000000000000000000000000000..bc6b887bf62b141635771ee34de0b4e91cb7b190
--- /dev/null
+++ b/src/drr/DynamicReferenceRestraining.cpp
@@ -0,0 +1,645 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+    Copyright (c) 2017 of Haochuan Chen (excluding colvar_UIestimator.h)
+    Copyright (c) 2017 of Haohao Fu (colvar_UIestimator.h)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifdef __PLUMED_HAS_BOOST_SERIALIZATION
+#include "core/ActionRegister.h"
+#include "bias/Bias.h"
+#include "core/Atoms.h"
+#include "core/PlumedMain.h"
+#include "DRR.h"
+#include "tools/Random.h"
+#include "tools/Tools.h"
+#include "colvar_UIestimator.h"
+
+#include <boost/archive/binary_iarchive.hpp>
+#include <boost/archive/binary_oarchive.hpp>
+#include <boost/serialization/vector.hpp>
+#include <cmath>
+#include <fstream>
+#include <iomanip>
+#include <iostream>
+#include <limits>
+#include <random>
+#include <string>
+
+using namespace PLMD;
+using namespace bias;
+using namespace std;
+
+namespace PLMD {
+namespace drr {
+
+//+PLUMEDOC BIAS DRR
+/*
+Used to performed extended-system adaptive biasing force(eABF) \cite Lelievre2007
+method on one or more collective variables. This method is also
+called dynamic reference restraining(DRR) \cite Zheng2012 .
+
+For each collective variable \f$\xi_i\f$, a fictitious variable \f$\lambda_i\f$
+is attached through a spring. The fictitious variable \f$\lambda_i\f$ undergoes
+overdamped langevin dynamics jusk like \ref EXTENDED_LAGRANGIAN. The ABF
+algorithm applies bias force on \f$\lambda_i\f$. The bias force acts on
+\f$\lambda_i\f$ is the negative average spring force on \f$\lambda_i\f$, which
+enhances the sampling of \f$\lambda_i\f$.
+
+\f[
+F_{bias}(\lambda_i)=k(\lambda_i-\langle\xi_i\rangle_{\lambda_i})
+\f]
+
+If spring force constant k is large enough, then \f$\xi_i\f$ synchronizes with
+\f$\lambda_i\f$. The naive(ABF) estimator is just the negative
+average spring force of \f$\lambda_i\f$.
+
+The naive(ABF) estimator is biased. There are unbiased estimators such as
+CZAR(Corrected z-averaged restraint) \cite Lesage2016 and UI(Umbrella
+Integration).
+The CZAR estimates the gradients as:
+
+\f[
+\frac{\partial{A}}{\partial{\xi_i}}\left({\xi}\right)=-\frac{1}{\beta}\frac{\partial\ln\tilde{\rho}\left(\xi\right)}{\partial{\xi_i}}+k\left(\langle\lambda_i\rangle_\xi-\xi_i\right)
+\f]
+
+The UI estimates the gradients as:
+\f[
+A'(\xi^*)=\frac{{\sum_\lambda}N\left(\xi^*,\lambda\right)\left[\frac{\xi^*-\langle\xi\rangle_\lambda}{\beta\sigma_\lambda^2}-k(\xi^*-\lambda)\right]}{{\sum_\lambda}N\left(\xi^*,\lambda\right)}
+\f]
+
+The code performing UI(colvar_UIestimator.h) is contributed by Haohao Fu \cite Fu2016 .
+It may be slow. I only change the boltzmann constant and output
+precision in it. For new version and issues, please see:
+https://github.com/fhh2626/colvars
+
+After running eABF/DRR, the \ref drrtool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful.
+
+\par Examples
+
+The following input tells plumed to perform a eABF/DRR simulation on two
+torsional angles.
+\plumedfile
+phi: TORSION ATOMS=5,7,9,15
+psi: TORSION ATOMS=7,9,15,17
+
+DRR ...
+LABEL=eabf
+ARG=phi,psi
+FULLSAMPLES=500
+GRID_MIN=-pi,-pi
+GRID_MAX=pi,pi
+GRID_BIN=180,180
+FRICTION=8.0,8.0
+TAU=0.5,0.5
+OUTPUTFREQ=50000
+HISTORYFREQ=500000
+... DRR
+
+# monitor the two variables, their fictitious variables and applied forces.
+PRINT STRIDE=10 ARG=phi,psi,eabf.phi_fict,eabf.psi_fict,eabf.phi_biasforce,eabf.psi_biasforce FILE=COLVAR
+\endplumedfile
+
+The following input tells plumed to perform a eABF/DRR simulation on the
+distance of atom 10 and 92. The distance is restraint by \ref LOWER_WALLS and
+\ref UPPER_WALLS.
+\plumedfile
+dist1: DISTANCE ATOMS=10,92
+eabf_winall: DRR ARG=dist1 FULLSAMPLES=2000 GRID_MIN=1.20 GRID_MAX=3.20 GRID_BIN=200 FRICTION=8.0 TAU=0.5 OUTPUTFREQ=5000 HISTORYFREQ=500000
+uwall: UPPER_WALLS ARG=eabf_winall.dist1_fict AT=3.2 KAPPA=418.4
+lwall: LOWER_WALLS ARG=eabf_winall.dist1_fict AT=1.2 KAPPA=418.4
+PRINT STRIDE=10 ARG=dist1,eabf_winall.dist1_fict,eabf_winall.dist1_biasforce FILE=COLVAR
+\endplumedfile
+
+ */
+//+ENDPLUMEDOC
+
+class DynamicReferenceRestraining : public Bias {
+private:
+  bool firsttime;
+  bool nobias;
+  std::vector<double> fictNoPBC;
+  std::vector<double> real;
+  std::vector<double> springlength; // spring lengths
+  std::vector<double> fict;         // coordinates of extended variables
+  std::vector<double> vfict;        // velocities of extended variables
+  std::vector<double> vfict_laststep;
+  std::vector<double> ffict; // forces exerted on extended variables
+  std::vector<double> fbias; // bias forces from eABF
+  std::vector<double> kappa;
+  std::vector<double> tau;
+  std::vector<double> friction;
+  std::vector<double> etemp;
+  std::vector<double> ffict_measured;
+  std::vector<Value *> biasforceValue;
+  std::vector<Value *> fictValue;
+  std::vector<Value *> vfictValue;
+  std::vector<double> c1;
+  std::vector<double> c2;
+  std::vector<double> mass;
+  std::vector<DRRAxis> delim;
+  std::string outputname;
+  std::string cptname;
+  std::string outputprefix;
+  const size_t ndims;
+  double dt;
+  double kbt;
+  double outputfreq;
+  double historyfreq;
+  bool isRestart;
+  bool useUIestimator;
+  bool textoutput;
+  ABF ABFGrid;
+  CZAR CZARestimator;
+  double fullsamples;
+  UIestimator::UIestimator eabf_UI;
+  Random rand;
+
+public:
+  explicit DynamicReferenceRestraining(const ActionOptions &);
+  void calculate();
+  void update();
+  void save(const std::string &filename, long long int step);
+  void load(const std::string &filename);
+  void backupFile(const std::string &filename);
+  static void registerKeywords(Keywords &keys);
+  bool is_file_exist(const char *fileName);
+};
+
+PLUMED_REGISTER_ACTION(DynamicReferenceRestraining, "DRR")
+
+void DynamicReferenceRestraining::registerKeywords(Keywords &keys) {
+  Bias::registerKeywords(keys);
+  keys.use("ARG");
+  keys.add("optional", "KAPPA", "specifies that the restraint is harmonic and "
+           "what the values of the force constants on "
+           "each of the variables are (default to "
+           "kbt/(GRID_SPACING)^2)");
+  keys.add("compulsory", "TAU", "0.5", "specifies relaxation time on each of "
+           "variables are, similar to "
+           "extendedTimeConstant in Colvars");
+  keys.add("compulsory", "FRICTION", "8.0",
+           "add a friction to the variable, similar to extendedLangevinDamping "
+           "in Colvars");
+  keys.add("compulsory", "GRID_MIN", "the lower bounds for the grid (GRID_BIN "
+           "or GRID_SPACING should be specified)");
+  keys.add("compulsory", "GRID_MAX", "the upper bounds for the grid (GRID_BIN "
+           "or GRID_SPACING should be specified)");
+  keys.add("optional", "GRID_BIN", "the number of bins for the grid");
+  keys.add("optional", "GRID_SPACING", "the approximate grid spacing (to be "
+           "used as an alternative or together "
+           "with GRID_BIN)");
+  keys.add("compulsory", "FULLSAMPLES", "500",
+           "number of samples in a bin prior to application of the ABF");
+  keys.add("compulsory", "OUTPUTFREQ", "write results to a file every N steps");
+  keys.add("optional", "HISTORYFREQ", "save history to a file every N steps");
+  keys.addFlag("UIESTIMATOR", false,
+               "enable the umbrella integration estimator");
+  keys.add("optional", "UIRESTARTPREFIX",
+           "specify the restart files for umbrella integration");
+  keys.add("optional", "OUTPUTPREFIX",
+           "specify the output prefix (default to the label name)");
+  keys.add("optional", "TEMP", "the system temperature - needed when FRICTION "
+           "is present. If not provided will be taken from "
+           "MD code (if available)");
+  keys.add(
+    "optional", "EXTTEMP",
+    "the temperature of extended variables (default to system temperature)");
+  keys.add("optional", "DRR_RFILE",
+           "specifies the restart file (.drrstate file)");
+  keys.addFlag("NOBIAS", false, "DO NOT apply bias forces.");
+  keys.addFlag("TEXTOUTPUT", false, "use text output for grad and count files "
+               "instead of boost::serialization binary "
+               "output");
+  componentsAreNotOptional(keys);
+  keys.addOutputComponent(
+    "_fict", "default",
+    "one or multiple instances of this quantity will be refereceable "
+    "elsewhere in the input file. "
+    "These quantities will named with the arguments of the bias followed by "
+    "the character string _tilde. It is possible to add forces on these "
+    "variable.");
+  keys.addOutputComponent(
+    "_vfict", "default",
+    "one or multiple instances of this quantity will be refereceable "
+    "elsewhere in the input file. "
+    "These quantities will named with the arguments of the bias followed by "
+    "the character string _tilde. It is NOT possible to add forces on these "
+    "variable.");
+  keys.addOutputComponent(
+    "_biasforce", "default",
+    "The bias force from eABF/DRR of the fictitious particle.");
+}
+
+DynamicReferenceRestraining::DynamicReferenceRestraining(
+  const ActionOptions &ao)
+  : PLUMED_BIAS_INIT(ao), firsttime(true), nobias(false),
+    fictNoPBC(getNumberOfArguments(), 0.0), real(getNumberOfArguments(), 0.0),
+    springlength(getNumberOfArguments(), 0.0),
+    fict(getNumberOfArguments(), 0.0), vfict(getNumberOfArguments(), 0.0),
+    vfict_laststep(getNumberOfArguments(), 0.0),
+    ffict(getNumberOfArguments(), 0.0), fbias(getNumberOfArguments(), 0.0),
+    kappa(getNumberOfArguments(), 0.0), tau(getNumberOfArguments(), 0.0),
+    friction(getNumberOfArguments(), 0.0), etemp(getNumberOfArguments(), 0.0),
+    ffict_measured(getNumberOfArguments(), 0.0),
+    biasforceValue(getNumberOfArguments(), NULL),
+    fictValue(getNumberOfArguments(), NULL),
+    vfictValue(getNumberOfArguments(), NULL), c1(getNumberOfArguments(), 0.0),
+    c2(getNumberOfArguments(), 0.0), mass(getNumberOfArguments(), 0.0),
+    delim(getNumberOfArguments()), outputname(""), cptname(""),
+    outputprefix(""), ndims(getNumberOfArguments()), dt(0.0), kbt(0.0),
+    outputfreq(0.0), historyfreq(-1.0), isRestart(false),
+    useUIestimator(false), textoutput(false)
+{
+  log << "eABF/DRR: You now are using the extended adaptive biasing "
+      "force(eABF) method."
+      << '\n';
+  log << "eABF/DRR: Some people also refer to it as dynamic reference "
+      "restraining(DRR) method."
+      << '\n';
+  log << "eABF/DRR: Currently the CZAR and naive(ABF on extended variables) "
+      "estimator is enabled by default."
+      << '\n';
+  log << "eABF/DRR: For reasons of performance, the umbrella integration "
+      "estimator is not enabled by default."
+      << '\n';
+  log << "eABF/DRR: This method is originally implemented in "
+      "colvars(https://github.com/colvars/colvars)."
+      << '\n';
+  log << "eABF/DRR: This code in plumed is heavily modified from "
+      "ExtendedLagrangian.cpp and doesn't implemented all variants of "
+      "eABF/DRR."
+      << '\n';
+  log << "eABF/DRR: The thermostat using here maybe different from colvars."
+      << '\n';
+  log << "eABF/DRR: To integrate the gradients file, you can use abf_integrate "
+      "from https://github.com/colvars/colvars/tree/master/colvartools."
+      << '\n';
+  log << "eABF/DRR: Please reading relevant articles and using this bias "
+      "method carefully!"
+      << '\n';
+  parseFlag("NOBIAS", nobias);
+  parseFlag("UIESTIMATOR", useUIestimator);
+  parseFlag("TEXTOUTPUT", textoutput);
+  parseVector("TAU", tau);
+  parseVector("FRICTION", friction);
+  parseVector("EXTTEMP", etemp);
+  parseVector("KAPPA", kappa);
+  double temp = -1.0;
+  parse("TEMP", temp);
+  parse("FULLSAMPLES", fullsamples);
+  parse("OUTPUTFREQ", outputfreq);
+  parse("HISTORYFREQ", historyfreq);
+  parse("OUTPUTPREFIX", outputprefix);
+  std::string restartfilename;
+  parse("DRR_RFILE", restartfilename);
+  std::string uirprefix;
+  parse("UIRESTARTPREFIX", uirprefix);
+  if (temp >= 0.0)
+    kbt = plumed.getAtoms().getKBoltzmann() * temp;
+  else
+    kbt = plumed.getAtoms().getKbT();
+  if (fullsamples < 0.5) {
+    fullsamples = 500.0;
+    log << "eABF/DRR: The fullsamples parametre is not set. Set it to "
+        "500(default)."
+        << '\n';
+  }
+  if (getRestart()) {
+    if (restartfilename.length() != 0) {
+      isRestart = true;
+      firsttime = false;
+      load(restartfilename);
+    } else {
+      log << "eABF/DRR: You don't specify the file for restarting." << '\n';
+      log << "eABF/DRR: So I assume you are splitting windows." << '\n';
+      isRestart = false;
+      firsttime = true;
+    }
+  }
+
+  std::vector<string> gmin(getNumberOfArguments());
+  parseVector("GRID_MIN", gmin);
+  if (gmin.size() != getNumberOfArguments())
+    error("eABF/DRR: not enough values for GRID_MIN");
+  std::vector<string> gmax(getNumberOfArguments());
+  parseVector("GRID_MAX", gmax);
+  if (gmax.size() != getNumberOfArguments())
+    error("eABF/DRR: not enough values for GRID_MAX");
+  std::vector<unsigned> gbin(getNumberOfArguments());
+  std::vector<double> gspacing(getNumberOfArguments());
+  parseVector("GRID_BIN", gbin);
+  parseVector("GRID_SPACING", gspacing);
+  if (gbin.size() != getNumberOfArguments()) {
+    log << "eABF/DRR: You didn't specify GRID_BIN. Trying to use GRID_SPACING "
+        "instead."
+        << '\n';
+    if (gspacing.size() != getNumberOfArguments()) {
+      error("eABF/DRR: not enough values for GRID_BIN");
+    } else {
+      gbin.resize(getNumberOfArguments());
+      for (size_t i = 0; i < getNumberOfArguments(); ++i) {
+        double l, h;
+        PLMD::Tools::convert(gmin[i], l);
+        PLMD::Tools::convert(gmax[i], h);
+        gbin[i] = std::nearbyint((h - l) / gspacing[i]);
+        gspacing[i] = (h - l) / gbin[i];
+        log << "GRID_BIN[" << i << "] is " << gbin[i] << '\n';
+      }
+    }
+  }
+  checkRead();
+
+  // Set up kbt for extended system
+  std::vector<double> ekbt(ndims, 0.0);
+  if (etemp.size() != getNumberOfArguments()) {
+    etemp.resize(getNumberOfArguments(), 0.0);
+    for (unsigned i = 0; i < getNumberOfArguments(); i++) {
+      etemp[i] = kbt / plumed.getAtoms().getKBoltzmann();
+    }
+  }
+  for (unsigned i = 0; i < getNumberOfArguments(); i++) {
+    ekbt[i] = etemp[i] * plumed.getAtoms().getKBoltzmann();
+    log << "eABF/DRR: The kbt(extended system) of [" << i << "] is " << ekbt[i]
+        << '\n';
+  }
+
+  log << "eABF/DRR: The fullsamples is " << fullsamples << '\n';
+  log << "eABF/DRR: The kbt(real system) is " << kbt << '\n';
+  // Set up the force grid
+  for (unsigned i = 0; i < getNumberOfArguments(); i++) {
+    log << "eABF/DRR: The " << i << " dimensional grid minimum is " << gmin[i]
+        << '\n';
+    log << "eABF/DRR: The " << i << " dimensional grid maximum is " << gmax[i]
+        << '\n';
+    log << "eABF/DRR: The " << i << " dimensional grid has " << gbin[i]
+        << " bins" << '\n';
+    double l, h;
+    PLMD::Tools::convert(gmin[i], l);
+    PLMD::Tools::convert(gmax[i], h);
+    delim[i].set(l, h, gbin[i]);
+  }
+  if (kappa.size() != getNumberOfArguments()) {
+    kappa.resize(getNumberOfArguments(), 0.0);
+    for (unsigned i = 0; i < getNumberOfArguments(); i++) {
+      if (kappa[i] <= 0) {
+        log << "eABF/DRR: The spring force constant kappa[" << i
+            << "] is not set." << '\n';
+        kappa[i] = ekbt[i] / (delim[i].getWidth() * delim[i].getWidth());
+        log << "eABF/DRR: set kappa[" << i
+            << "] according to bin width(ekbt/(binWidth^2))." << '\n';
+      }
+      log << "eABF/DRR: The spring force constant kappa[" << i << "] is "
+          << std::fixed << std::setprecision(10) << kappa[i] << '\n';
+    }
+  } else {
+    log << "eABF/DRR: The kappa have been set manually." << '\n';
+    for (unsigned i = 0; i < getNumberOfArguments(); i++) {
+      log << "eABF/DRR: The spring force constant kappa[" << i << "] is "
+          << std::fixed << std::setprecision(10) << kappa[i] << '\n';
+    }
+  }
+
+  if (tau.size() != getNumberOfArguments()) {
+    std::fill(std::begin(tau), std::end(tau), 0.5);
+  }
+  for (unsigned i = 0; i < tau.size(); i++) {
+    log << "eABF/DRR: relaxation time tau[" << i << "] is " << tau[i] << '\n';
+  }
+  if (friction.size() != getNumberOfArguments()) {
+    std::fill(std::begin(friction), std::end(friction), 8.0);
+  }
+  for (unsigned i = 0; i < friction.size(); ++i) {
+    log << "eABF/DRR: Extended variable [" << i
+        << "] has friction: " << friction[i] << '\n';
+  }
+  dt = getTimeStep();
+  for (unsigned i = 0; i < getNumberOfArguments(); ++i) {
+    mass[i] = kappa[i] * tau[i] * tau[i] / (4 * pi * pi);
+    log << "eABF/DRR: Fictitious mass[" << i << "] is " << mass[i] << '\n';
+    c1[i] = exp(-0.5 * friction[i] * dt);
+    c2[i] = sqrt(ekbt[i] * (1.0 - c1[i] * c1[i]) / mass[i]);
+  }
+
+  for (unsigned i = 0; i < getNumberOfArguments(); i++) {
+    // Position output
+    std::string comp = getPntrToArgument(i)->getName() + "_fict";
+    addComponentWithDerivatives(comp);
+    if (getPntrToArgument(i)->isPeriodic()) {
+      std::string a, b;
+      double c, d;
+      getPntrToArgument(i)->getDomain(a, b);
+      getPntrToArgument(i)->getDomain(c, d);
+      componentIsPeriodic(comp, a, b);
+      delim[i].setPeriodicity(c, d);
+    } else
+      componentIsNotPeriodic(comp);
+    fictValue[i] = getPntrToComponent(comp);
+    // Velocity output
+    comp = getPntrToArgument(i)->getName() + "_vfict";
+    addComponent(comp);
+    componentIsNotPeriodic(comp);
+    vfictValue[i] = getPntrToComponent(comp);
+    // Bias force from eABF/DRR output
+    comp = getPntrToArgument(i)->getName() + "_biasforce";
+    addComponent(comp);
+    componentIsNotPeriodic(comp);
+    biasforceValue[i] = getPntrToComponent(comp);
+  }
+
+  if (outputprefix.length() == 0)
+    outputprefix = getLabel();
+  outputname = outputprefix + ".drrstate";
+  cptname = outputprefix + ".cpt.drrstate";
+
+  if (!isRestart) {
+    // If you want to use on-the-fly text output for CZAR and naive estimator,
+    // you should turn it to true first!
+    ABFGrid = ABF(delim, ".abf", textoutput);
+    CZARestimator = CZAR(delim, ".czar", kbt, textoutput);
+    log << "eABF/DRR: The init function of the grid is finished." << '\n';
+  }
+  if (useUIestimator) {
+    log << "eABF/DRR: Using umbrella integration(Zheng and Yang's) estimator "
+        "of gradients."
+        << '\n';
+    log << "eABF/DRR: The UI estimator code is contributed by Haohao Fu."
+        << '\n';
+    std::vector<double> lowerboundary(delim.size(), 0);
+    std::vector<double> upperboundary(delim.size(), 0);
+    std::vector<double> width(delim.size(), 0);
+    for (size_t i = 0; i < delim.size(); ++i) {
+      lowerboundary[i] = delim[i].getMin();
+      upperboundary[i] = delim[i].getMax();
+      width[i] = delim[i].getWidth();
+    }
+    std::vector<std::string> input_filename;
+    bool uirestart = false;
+    if (isRestart && (uirprefix.length() != 0)) {
+      input_filename.push_back(uirprefix);
+      uirestart = true;
+    }
+    if (isRestart && (uirprefix.length() == 0))
+      input_filename.push_back(getLabel());
+    eabf_UI = UIestimator::UIestimator(
+                lowerboundary, upperboundary, width, kappa, getLabel(), int(outputfreq),
+                uirestart, input_filename, kbt / plumed.getAtoms().getKBoltzmann());
+  }
+  log << "  Bibliography " << plumed.cite("Lesage, Lelièvre, Stoltz and Hénin, "
+                                          "J. Phys. Chem. B 3676, 121 (2017)");
+  log << plumed.cite("Darve and Pohorille, J. Chem. Phys. 9169, 115 (2001)");
+  if (useUIestimator) {
+    log << plumed.cite(
+          "Fu, Shao, Chipot and Cai, J. Chem. Theory Comput. 3506, 12 (2016)");
+    log << plumed.cite("Zheng and Yang, J. Chem. Theory Comput. 810, 8 (2012)");
+  }
+  log << "\n";
+}
+
+void DynamicReferenceRestraining::calculate() {
+  const unsigned long step_now = getStep();
+  if (firsttime) {
+    for (unsigned i = 0; i < ndims; ++i) {
+      fict[i] = getArgument(i);
+    }
+    firsttime = false;
+  }
+  if (step_now != 0) {
+    if ((step_now % int(outputfreq)) == 0) {
+      if (!textoutput) {
+        save(outputname, step_now);
+      } else {
+        ABFGrid.writeAll(outputprefix);
+        CZARestimator.writeAll(outputprefix);
+      }
+    }
+    if (historyfreq > 0 && (step_now % int(historyfreq)) == 0) {
+      if (!textoutput) {
+        const std::string filename =
+          outputprefix + "." + std::to_string(step_now) + ".drrstate";
+        save(filename, step_now);
+      } else {
+        const std::string filename =
+          outputprefix + "." + std::to_string(step_now);
+        ABFGrid.writeAll(filename);
+        CZARestimator.writeAll(filename);
+      }
+    }
+    if (getCPT()) {
+      log << "eABF/DRR: The MD engine is writing checkpoint so we also write a "
+          "DRR state file at step: "
+          << step_now << ".\n";
+      save(cptname, step_now);
+    }
+  }
+  double ene = 0.0;
+  for (unsigned i = 0; i < ndims; ++i) {
+    real[i] = getArgument(i);
+    springlength[i] = difference(i, fict[i], real[i]);
+    fictNoPBC[i] = real[i] - springlength[i];
+    double f = -kappa[i] * springlength[i];
+    ffict_measured[i] = -f;
+    ene += 0.5 * kappa[i] * springlength[i] * springlength[i];
+    setOutputForce(i, f);
+    ffict[i] = -f;
+    fict[i] = fictValue[i]->bringBackInPbc(fict[i]);
+    fictValue[i]->set(fict[i]);
+    vfictValue[i]->set(vfict_laststep[i]);
+  }
+  setBias(ene);
+  ABFGrid.store_getbias(fict, ffict_measured, fbias, fullsamples);
+  CZARestimator.store(real, ffict_measured);
+  if (useUIestimator) {
+    eabf_UI.update_output_filename(outputprefix);
+    eabf_UI.update(int(step_now), real, fictNoPBC);
+  }
+}
+
+void DynamicReferenceRestraining::update() {
+  for (unsigned i = 0; i < ndims; ++i) {
+    // consider additional forces on the fictitious particle
+    // (e.g. MetaD stuff)
+    ffict[i] += fictValue[i]->getForce();
+    if (!nobias) {
+      ffict[i] += fbias[i];
+    }
+    biasforceValue[i]->set(fbias[i]);
+    // update velocity (half step)
+    vfict[i] += ffict[i] * 0.5 * dt / mass[i];
+    // thermostat (half step)
+    vfict[i] = c1[i] * vfict[i] + c2[i] * rand.Gaussian();
+    // save full step velocity to be dumped at next step
+    vfict_laststep[i] = vfict[i];
+    // thermostat (half step)
+    vfict[i] = c1[i] * vfict[i] + c2[i] * rand.Gaussian();
+    // update velocity (half step)
+    vfict[i] += ffict[i] * 0.5 * dt / mass[i];
+    // update position (full step)
+    fict[i] += vfict[i] * dt;
+    //     }
+  }
+}
+
+void DynamicReferenceRestraining::save(const std::string &filename,
+                                       long long int step) {
+  std::ofstream out;
+  out.open(filename.c_str(), std::ios::binary);
+  boost::archive::binary_oarchive oa(out);
+  oa << step << fict << vfict << vfict_laststep << ffict << ABFGrid
+     << CZARestimator;
+  out.close();
+}
+
+void DynamicReferenceRestraining::load(const std::string &filename) {
+  std::ifstream in;
+  long long int step;
+  in.open(filename.c_str(), std::ios::binary);
+  log << "eABF/DRR: Read restart file: " << filename << '\n';
+  boost::archive::binary_iarchive ia(in);
+  ia >> step >> fict >> vfict >> vfict_laststep >> ffict >> ABFGrid >>
+     CZARestimator;
+  in.close();
+  log << "eABF/DRR: Restart at step: " << step << '\n';
+  backupFile(filename);
+}
+
+void DynamicReferenceRestraining::backupFile(const std::string &filename) {
+  bool isSuccess = false;
+  int i = 0;
+  while (!isSuccess) {
+    // If libstdc++ support C++17 we can simplify following code.
+    const std::string bckname = "bck." + filename + "." + std::to_string(i);
+    if (is_file_exist(bckname.c_str())) {
+      i++;
+    } else {
+      log << "eABF/DRR: Backup original restart file to " << bckname << '\n';
+      std::ifstream src(filename.c_str(), std::ios::binary);
+      std::ofstream dst(bckname.c_str(), std::ios::binary);
+      dst << src.rdbuf();
+      src.close();
+      dst.close();
+      isSuccess = true;
+    }
+  }
+}
+
+// Copy from
+// stackoverflow(https://stackoverflow.com/questions/12774207/fastest-way-to-check-if-a-file-exist-using-standard-c-c11-c)
+bool DynamicReferenceRestraining::is_file_exist(const char *fileName) {
+  std::ifstream infile(fileName);
+  return infile.good();
+}
+}
+}
+
+#endif
diff --git a/src/drr/Makefile b/src/drr/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..8642089b201ec293a4649e9d365501758ee7bcc7
--- /dev/null
+++ b/src/drr/Makefile
@@ -0,0 +1,3 @@
+USE=core tools bias cltools config
+# generic makefile
+include ../maketools/make.module
diff --git a/src/drr/README.md b/src/drr/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..d2c5a9ed2a0d280242874556a5d167c9d48a0560
--- /dev/null
+++ b/src/drr/README.md
@@ -0,0 +1,43 @@
+Welcome to the plumed2 wiki!
+
+This fork of PLUMED has eABF/DRR implementation.
+
+**Requirements**
+
+Boost::serialization and C++11 compiler
+
+**Compiling instruction:**
+
+After clone this repository, please cd to the plumed2 directory and run:
+
+1. `autoconf`
+2. `./configure --enable-boost_serialization --enable-modules=drr`
+3. Modify your Makefile.conf and add `-lboost_serialization` in `DYNAMIC_LIBS=`
+4. `make` and `sudo make install`
+
+**Usage**
+
+Run `make doc` and the usage is in `user-doc/html/_d_r_r.html`
+
+**Authors**
+
+Chen Haochuan (All files in drr module except colvar_UIestimator.h)
+
+Fu Haohao (colvar_UIestimator.h)
+
+**COPYRIGHT**
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+
diff --git a/src/drr/colvar_UIestimator.cpp b/src/drr/colvar_UIestimator.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..acfa444ddf5689496215113723f489d510e747f8
--- /dev/null
+++ b/src/drr/colvar_UIestimator.cpp
@@ -0,0 +1,19 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+    Copyright (c) 2017 of Haochuan Chen (excluding colvar_UIestimator.h)
+    Copyright (c) 2017 of Haohao Fu (colvar_UIestimator.h)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "colvar_UIestimator.h"
+
diff --git a/src/drr/colvar_UIestimator.h b/src/drr/colvar_UIestimator.h
new file mode 100755
index 0000000000000000000000000000000000000000..825bf1f8a490222ca286155963845fa3db303912
--- /dev/null
+++ b/src/drr/colvar_UIestimator.h
@@ -0,0 +1,855 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+    Copyright (c) 2017 of Haochuan Chen (excluding colvar_UIestimator.h)
+    Copyright (c) 2017 of Haohao Fu (colvar_UIestimator.h)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_drr_colvar_UIestimator_h
+#define __PLUMED_drr_colvar_UIestimator_h
+// The original code(https://github.com/fhh2626/colvars/blob/master/src/colvar_UIestimator.h) has been modified by Haochuan Chen.
+// Modifications:
+// 1. Disable colvars related code.
+// 2. Change boltzmann constant.
+// 3. Change output precision.
+// I(Haochuan Chen) don't know how to maintain this code and how it runs. If you are interested in it, please contact Haohao Fu.
+
+#include <cmath>
+#include <vector>
+#include <fstream>
+#include <string>
+#include <iomanip>
+#include <limits>
+
+#include <typeinfo>
+
+// only for colvar module!
+// when integrated into other code, just remove this line and "...cvm::backup_file(...)"
+// #include "colvarmodule.h"
+
+namespace PLMD {
+namespace drr {
+
+namespace UIestimator
+{
+const int Y_SIZE = 21;
+const int HALF_Y_SIZE = 10;
+const double BOLTZMANN = 0.0083144621;
+const int EXTENDED_X_SIZE = HALF_Y_SIZE;
+
+class n_matrix    // spare matrix, stores the distribution matrix of n(x,y)
+{
+public:
+  n_matrix() {}
+  n_matrix(const std::vector<double> & lowerboundary_p,   // lowerboundary of x
+           const std::vector<double> & upperboundary_p,   // upperboundary of
+           const std::vector<double> & width_p,           // width of x
+           const int y_size)           // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
+    : lowerboundary(lowerboundary_p), upperboundary(upperboundary_p), width(width_p)
+  {
+    this->dimension = lowerboundary.size();
+    this->y_size = y_size;     // keep in mind the internal (spare) matrix is stored in diagonal form
+    this->y_total_size = int(pow(y_size, dimension) + 0.000001);
+
+    // the range of the matrix is [lowerboundary, upperboundary]
+    x_total_size = 1;
+    for (int i = 0; i < dimension; i++)
+    {
+      x_size.push_back(int((upperboundary[i] - lowerboundary[i]) / width[i] + 0.000001));
+      x_total_size *= x_size[i];
+    }
+
+    // initialize the internal matrix
+    matrix.reserve(x_total_size);
+    for (int i = 0; i < x_total_size; i++)
+    {
+      matrix.push_back(std::vector<int>(y_total_size, 0));
+    }
+
+    temp.resize(dimension);
+  }
+
+  int inline get_value(const std::vector<double> & x, const std::vector<double> & y)
+  {
+    //if (matrix[convert_x(x)][convert_y(x, y)]!=0)
+    //{
+    //std::cout<<convert_x(x)<<" "<<convert_y(x, y)<<" "<<x[0]<<" "<<x[1]<<" "<<y[0]<<" "<<y[1]<<" ";
+    //std::cout<<matrix[convert_x(x)][convert_y(x, y)]<<"sadasfdasaaaaaaaa"<<std::endl;
+    //}
+    return matrix[convert_x(x)][convert_y(x, y)];
+  }
+
+  void inline set_value(const std::vector<double> & x, const std::vector<double> & y, const int value)
+  {
+    matrix[convert_x(x)][convert_y(x,y)] = value;
+  }
+
+  void inline increase_value(const std::vector<double> & x, const std::vector<double> & y, const int value)
+  {
+    matrix[convert_x(x)][convert_y(x,y)] += value;
+  }
+
+private:
+  std::vector<double> lowerboundary;
+  std::vector<double> upperboundary;
+  std::vector<double> width;
+  int dimension;
+  std::vector<int> x_size;       // the size of x in each dimension
+  int x_total_size;              // the size of x of the internal matrix
+  int y_size;                    // the size of y in each dimension
+  int y_total_size;              // the size of y of the internal matrix
+
+  std::vector<std::vector<int> > matrix;  // the internal matrix
+
+  std::vector<int> temp;         // this vector is used in convert_x and convert_y to save computational resource
+
+  int convert_x(const std::vector<double> & x)        // convert real x value to its interal index
+  {
+    for (int i = 0; i < dimension; i++)
+    {
+      temp[i] = int((x[i] - lowerboundary[i]) / width[i] + 0.000001);
+    }
+
+    int index = 0;
+    for (int i = 0; i < dimension; i++)
+    {
+      if (i + 1 < dimension)
+      {
+        int x_temp = 1;
+        for (int j = i + 1; j < dimension; j++)
+          x_temp *= x_size[j];
+        index += temp[i] * x_temp;
+      }
+      else
+        index += temp[i];
+    }
+    return index;
+  }
+
+  int convert_y(const std::vector<double> & x, const std::vector<double> & y)        // convert real y value to its interal index
+  {
+    for (int i = 0; i < dimension; i++)
+    {
+      temp[i] = round((round(y[i] / width[i] + 0.000001) - round(x[i] / width[i] + 0.000001)) + (y_size - 1) / 2 + 0.000001);
+    }
+
+    int index = 0;
+    for (int i = 0; i < dimension; i++)
+    {
+      if (i + 1 < dimension)
+        index += temp[i] * int(pow(y_size, dimension - i - 1) + 0.000001);
+      else
+        index += temp[i];
+    }
+    return index;
+  }
+
+  double round(double r)
+  {
+    return (r > 0.0) ? floor(r + 0.5) : ceil(r - 0.5);
+  }
+};
+
+// vector, store the sum_x, sum_x_square, count_y
+template <typename T>
+class n_vector
+{
+public:
+  n_vector() {}
+  n_vector(const std::vector<double> & lowerboundary,   // lowerboundary of x
+           const std::vector<double> & upperboundary,   // upperboundary of
+           const std::vector<double> & width_p,                // width of x
+           const int y_size,           // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
+           const T & default_value)          //   the default value of T
+    :width(width_p)
+  {
+    this->dimension = lowerboundary.size();
+
+    x_total_size = 1;
+    for (int i = 0; i < dimension; i++)
+    {
+      this->lowerboundary.push_back(lowerboundary[i] - (y_size - 1) / 2 * width[i] - 0.000001);
+      this->upperboundary.push_back(upperboundary[i] + (y_size - 1) / 2 * width[i] + 0.000001);
+
+      x_size.push_back(int((this->upperboundary[i] - this->lowerboundary[i]) / this->width[i] + 0.000001));
+      x_total_size *= x_size[i];
+    }
+
+    // initialize the internal vector
+    vector.resize(x_total_size, default_value);
+
+    temp.resize(dimension);
+  }
+
+  const T inline get_value(const std::vector<double> & x)
+  {
+    return vector[convert_x(x)];
+  }
+
+  void inline set_value(const std::vector<double> & x, const T value)
+  {
+    vector[convert_x(x)] = value;
+  }
+
+  void inline increase_value(const std::vector<double> & x, const T value)
+  {
+    vector[convert_x(x)] += value;
+  }
+private:
+  std::vector<double> lowerboundary;
+  std::vector<double> upperboundary;
+  std::vector<double> width;
+  int dimension;
+  std::vector<int> x_size;       // the size of x in each dimension
+  int x_total_size;              // the size of x of the internal matrix
+
+  std::vector<T> vector;  // the internal vector
+
+  std::vector<int> temp;         // this vector is used in convert_x and convert_y to save computational resource
+
+  int convert_x(const std::vector<double> & x)        // convert real x value to its interal index
+  {
+    for (int i = 0; i < dimension; i++)
+    {
+      temp[i] = int((x[i] - lowerboundary[i]) / width[i] + 0.000001);
+    }
+
+    int index = 0;
+    for (int i = 0; i < dimension; i++)
+    {
+      if (i + 1 < dimension)
+      {
+        int x_temp = 1;
+        for (int j = i + 1; j < dimension; j++)
+          x_temp *= x_size[j];
+        index += temp[i] * x_temp;
+      }
+      else
+        index += temp[i];
+    }
+    return index;
+  }
+};
+
+class UIestimator      // the implemension of UI estimator
+{
+public:
+  UIestimator() {}
+
+  //called when (re)start an eabf simulation
+  UIestimator(const std::vector<double>& lowerboundary_p,
+              const std::vector<double>& upperboundary_p,
+              const std::vector<double>& width_p,
+              const std::vector<double>& krestr_p,                // force constant in eABF
+              const std::string& output_filename_p,              // the prefix of output files
+              const int output_freq_p,
+              const bool restart_p,                              // whether restart from a .count and a .grad file
+              const std::vector<std::string>& input_filename_p,   // the prefixes of input files
+              const double temperature_p)
+    : lowerboundary(lowerboundary_p), upperboundary(upperboundary_p),
+      width(width_p), krestr(krestr_p),
+      output_filename(output_filename_p), output_freq(output_freq_p),
+      restart(restart_p), input_filename(input_filename_p),
+      temperature(temperature_p)
+  {
+
+    dimension = lowerboundary.size();
+
+    for (int i = 0; i < dimension; i++)
+    {
+      sum_x.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+      sum_x_square.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+
+      x_av.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+      sigma_square.push_back(n_vector<double>(lowerboundary, upperboundary, width, Y_SIZE, 0.0));
+    }
+
+    count_y = n_vector<int>(lowerboundary, upperboundary, width, Y_SIZE, 0);
+    distribution_x_y = n_matrix(lowerboundary, upperboundary, width, Y_SIZE);
+
+    grad = n_vector<std::vector<double> >(lowerboundary, upperboundary, width, 1, std::vector<double>(dimension, 0.0));
+    count = n_vector<int>(lowerboundary, upperboundary, width, 1, 0);
+
+    written = false;
+    written_1D = false;
+
+    if (dimension == 1)
+    {
+      std::vector<double> upperboundary_temp = upperboundary;
+      upperboundary_temp[0] = upperboundary[0] + width[0];
+      oneD_pmf = n_vector<double>(lowerboundary, upperboundary_temp, width, 1, 0.0);
+    }
+
+    if (restart == true)
+    {
+      input_grad = n_vector<std::vector<double> >(lowerboundary, upperboundary, width, 1, std::vector<double>(dimension, 0.0));
+      input_count = n_vector<int>(lowerboundary, upperboundary, width, 1, 0);
+
+      // initialize input_Grad and input_count
+      std::vector<double> loop_flag(dimension, 0);
+      for (int i = 0; i < dimension; i++)
+      {
+        loop_flag[i] = lowerboundary[i];
+      }
+      while (true)
+      {
+        for (int i = 0; i < dimension; i++)
+        {
+          input_grad.set_value(loop_flag, std::vector<double>(dimension,0));
+        }
+        input_count.set_value(loop_flag, 0);
+
+        // iterate over any dimensions
+        int i = dimension - 1;
+        while (true)
+        {
+          loop_flag[i] += width[i];
+          if (loop_flag[i] > upperboundary[i] - width[i] + 0.00001)
+          {
+            loop_flag[i] = lowerboundary[i];
+            i--;
+            if (i < 0)
+              goto INITIAL_LOOPEND;
+          }
+          else
+            break;
+        }
+      }
+INITIAL_LOOPEND:
+      read_inputfiles(input_filename);
+    }
+  }
+
+  ~UIestimator() {}
+
+  // called from MD engine every step
+  bool update(const int step, std::vector<double> x, std::vector<double> y)
+  {
+
+    //std::cout<<"weeeee: :"<<std::endl;
+    //for (int i = 0; i < dimension; i++)
+    //{
+    //	std::cout<<x[i]<<" "<<y[i]<<" ";
+    //}
+    //std::cout<<std::endl;
+
+    if (step % output_freq == 0)
+    {
+      calc_pmf();
+      write_files();
+      //write_interal_data();
+    }
+
+    for (int i = 0; i < dimension; i++)
+    {
+      // for dihedral RC, it is possible that x = 179 and y = -179, should correct it
+      // may have problem, need to fix
+      if (x[i] > 150 && y[i] < -150)
+      {
+        //std::vector<double> x_temp(x);
+        //x_temp[i] -= 360;
+        //update(7, x_temp, y);
+        y[i] += 360;
+      }
+      if (x[i] < -150 && y[i] > 150)
+      {
+        //std::vector<double> x_temp(x);
+        //x_temp[i] += 360;
+        //update(7, x_temp, y);
+        y[i] -= 360;
+      }
+
+      if (x[i] < lowerboundary[i] - EXTENDED_X_SIZE * width[i] + 0.00001 || x[i] > upperboundary[i] + EXTENDED_X_SIZE * width[i] - 0.00001 \
+          || y[i] - x[i] < -HALF_Y_SIZE * width[i] + 0.00001 || y[i] - x[i] > HALF_Y_SIZE * width[i] - 0.00001 \
+          || y[i] - lowerboundary[i] < -HALF_Y_SIZE * width[i] + 0.00001 || y[i] - upperboundary[i] > HALF_Y_SIZE * width[i] - 0.00001)
+        return false;
+    }
+
+    //for (int i = 0; i < dimension; i++)
+    //{
+    //	std::cout<<x[i]<<" "<<y[i]<<" ";
+    //}
+    //std::cout<<std::endl;
+
+    for (int i = 0; i < dimension; i++)
+    {
+      sum_x[i].increase_value(y, x[i]);
+      sum_x_square[i].increase_value(y, x[i] * x[i]);
+    }
+    count_y.increase_value(y, 1);
+
+    for (int i = 0; i < dimension; i++)
+    {
+      //if (x[i] < lowerboundary[i] + 0.000001 || x[i] > upperboundary[i] - 0.000001)
+      // adapt colvars precision
+      if (x[i] < lowerboundary[i] + 0.00001 || x[i] > upperboundary[i] - 0.00001)
+        return false;
+    }
+    distribution_x_y.increase_value(x, y, 1);
+
+    return true;
+  }
+
+  // update the output_filename
+  void update_output_filename(const std::string& filename)
+  {
+    output_filename = filename;
+  }
+
+private:
+  std::vector<n_vector<double> > sum_x;                        // the sum of x in each y bin
+  std::vector<n_vector<double> > sum_x_square;                 // the sum of x in each y bin
+  n_vector<int> count_y;                              // the distribution of y
+  n_matrix distribution_x_y;   // the distribution of <x, y> pair
+
+  int dimension;
+
+  std::vector<double> lowerboundary;
+  std::vector<double> upperboundary;
+  std::vector<double> width;
+  std::vector<double> krestr;
+  std::string output_filename;
+  int output_freq;
+  bool restart;
+  std::vector<std::string> input_filename;
+  double temperature;
+
+  n_vector<std::vector<double> > grad;
+  n_vector<int> count;
+
+  n_vector<double> oneD_pmf;
+
+  n_vector<std::vector<double> > input_grad;
+  n_vector<int> input_count;
+
+  // used in double integration
+  std::vector<n_vector<double> > x_av;
+  std::vector<n_vector<double> > sigma_square;
+
+  bool written;
+  bool written_1D;
+
+  // calculate gradients from the internal variables
+  void calc_pmf()
+  {
+    int norm;
+
+    std::vector<double> loop_flag(dimension, 0);
+    for (int i = 0; i < dimension; i++)
+    {
+      loop_flag[i] = lowerboundary[i] - HALF_Y_SIZE * width[i];
+    }
+
+    while (true)
+    {
+      norm = count_y.get_value(loop_flag) > 0 ? count_y.get_value(loop_flag) : 1;
+      for (int i = 0; i < dimension; i++)
+      {
+        x_av[i].set_value(loop_flag, sum_x[i].get_value(loop_flag) / norm);
+        sigma_square[i].set_value(loop_flag, sum_x_square[i].get_value(loop_flag) / norm - x_av[i].get_value(loop_flag) * x_av[i].get_value(loop_flag));
+      }
+
+      // iterate over any dimensions
+      int i = dimension - 1;
+      while (true)
+      {
+        loop_flag[i] += width[i];
+        if (loop_flag[i] > upperboundary[i] + HALF_Y_SIZE * width[i] - width[i] + 0.00001)
+        {
+          loop_flag[i] = lowerboundary[i] - HALF_Y_SIZE * width[i];
+          i--;
+          if (i < 0)
+            goto LOOPEND;
+        }
+        else
+          break;
+      }
+    }
+LOOPEND:
+
+    // double integration
+    std::vector<double> av(dimension, 0);
+    std::vector<double> diff_av(dimension, 0);
+
+    std::vector<double> loop_flag_x(dimension, 0);
+    std::vector<double> loop_flag_y(dimension, 0);
+    for (int i = 0; i < dimension; i++)
+    {
+      loop_flag_x[i] = lowerboundary[i];
+      loop_flag_y[i] = loop_flag_x[i] - HALF_Y_SIZE * width[i];
+    }
+
+    while (true)
+    {
+      norm = 0;
+      for (int i = 0; i < dimension; i++)
+      {
+        av[i] = 0;
+        diff_av[i] = 0;
+        loop_flag_y[i] = loop_flag_x[i] - HALF_Y_SIZE * width[i];
+      }
+
+      while (true)
+      {
+        //std::cout<<"pppppppppppppppppppppp "<<loop_flag_x[0]<<" "<<loop_flag_x[1]<<" "<<loop_flag_y[0]<<" "<<loop_flag_y[1]<<std::endl;
+        norm += distribution_x_y.get_value(loop_flag_x, loop_flag_y);
+        for (int i = 0; i < dimension; i++)
+        {
+          if (sigma_square[i].get_value(loop_flag_y) > 0.00001 || sigma_square[i].get_value(loop_flag_y) < -0.00001)
+            av[i] += distribution_x_y.get_value(loop_flag_x, loop_flag_y) * ( (loop_flag_x[i] + 0.5 * width[i]) - x_av[i].get_value(loop_flag_y)) / sigma_square[i].get_value(loop_flag_y);
+
+          diff_av[i] += distribution_x_y.get_value(loop_flag_x, loop_flag_y) * (loop_flag_x[i] - loop_flag_y[i]);
+        }
+
+        // iterate over any dimensions
+        int i = dimension - 1;
+        while (true)
+        {
+          loop_flag_y[i] += width[i];
+          if (loop_flag_y[i] > loop_flag_x[i] + HALF_Y_SIZE * width[i] - width[i] + 0.00001)
+          {
+            loop_flag_y[i] = loop_flag_x[i] - HALF_Y_SIZE * width[i];
+            i--;
+            if (i < 0)
+              goto LOOPEND2;
+          }
+          else
+            break;
+        }
+      }
+LOOPEND2:
+
+      std::vector<double> grad_temp(dimension, 0);
+      for (int i = 0; i < dimension; i++)
+      {
+        diff_av[i] /= (norm > 0 ? norm : 1);
+        av[i] = BOLTZMANN * temperature * av[i] / (norm > 0 ? norm : 1);
+        grad_temp[i] = av[i] - krestr[i] * diff_av[i];
+      }
+      grad.set_value(loop_flag_x, grad_temp);
+      count.set_value(loop_flag_x, norm);
+
+      // iterate over any dimensions
+      int i = dimension - 1;
+      while (true)
+      {
+        loop_flag_x[i] += width[i];
+        if (loop_flag_x[i] > upperboundary[i] - width[i] + 0.00001)
+        {
+          loop_flag_x[i] = lowerboundary[i];
+          i--;
+          if (i < 0)
+            goto LOOPEND3;
+        }
+        else
+          break;
+      }
+    }
+LOOPEND3:;
+  }
+
+
+  // calculate 1D pmf
+  void calc_1D_pmf()
+  {
+    std::vector<double> last_position(1, 0);
+    std::vector<double> position(1, 0);
+
+    double min = 0;
+    double dG = 0;
+
+    oneD_pmf.set_value(lowerboundary, 0);
+    last_position = lowerboundary;
+    for (double i = lowerboundary[0] + width[0]; i < upperboundary[0] + 0.000001; i += width[0])
+    {
+      position[0] = i + 0.000001;
+      if (restart == false || input_count.get_value(last_position) == 0)
+      {
+        dG = oneD_pmf.get_value(last_position) + grad.get_value(last_position)[0] * width[0];
+      }
+      else
+      {
+        dG = oneD_pmf.get_value(last_position) + ((grad.get_value(last_position)[0] * count.get_value(last_position) + input_grad.get_value(last_position)[0] * input_count.get_value(last_position)) / (count.get_value(last_position) + input_count.get_value(last_position))) * width[0];
+      }
+      if (dG < min)
+        min = dG;
+      oneD_pmf.set_value(position, dG);
+      last_position[0] = i + 0.000001;
+    }
+
+    for (double i = lowerboundary[0]; i < upperboundary[0] + 0.000001; i += width[0])
+    {
+      position[0] = i + 0.000001;
+      oneD_pmf.set_value(position, oneD_pmf.get_value(position) - min);
+    }
+  }
+
+  // write 1D pmf
+  void write_1D_pmf()
+  {
+    std::string pmf_filename = output_filename + ".UI.pmf";
+
+    // only for colvars module!
+// 			if (written_1D) cvm::backup_file(pmf_filename.c_str());
+
+    std::ofstream ofile_pmf(pmf_filename.c_str());
+
+    std::vector<double> position(1, 0);
+    for (double i = lowerboundary[0]; i < upperboundary[0] + 0.000001; i += width[0])
+    {
+      ofile_pmf << i << " ";
+      position[0] = i + 0.000001;
+      ofile_pmf << oneD_pmf.get_value(position) << std::endl;
+    }
+    ofile_pmf.close();
+
+    written_1D = true;
+  }
+
+  // write heads of the output files
+  void writehead(std::ofstream& os) const
+  {
+    os << "# " << dimension << std::endl;
+    for (int i = 0; i < dimension; i++)
+    {
+      os.precision(std::numeric_limits<double>::max_digits10);
+      os << "# " << std::fixed << lowerboundary[i] << " " << width[i] << " " << int((upperboundary[i] - lowerboundary[i]) / width[i] + 0.000001) << " " << 0 << std::endl;
+    }
+    os << std::endl;
+  }
+
+  // write interal data, used for testing
+  void write_interal_data()
+  {
+    std::string internal_filaname = output_filename + ".UI.internal";
+
+    std::ofstream ofile_internal(internal_filaname.c_str());
+
+    std::vector<double> loop_flag(dimension, 0);
+    for (int i = 0; i < dimension; i++)
+    {
+      loop_flag[i] = lowerboundary[i];
+    }
+    while (true)
+    {
+      for (int i = 0; i < dimension; i++)
+      {
+        ofile_internal << loop_flag[i] + 0.5 * width[i] << " ";
+      }
+
+      for (int i = 0; i < dimension; i++)
+      {
+        ofile_internal << grad.get_value(loop_flag)[i] << " ";
+      }
+
+      std::vector<double> ii(dimension,0);
+      for (double i = loop_flag[0] - 10; i < loop_flag[0] + 10 + 0.00001; i+= width[0])
+      {
+        for (double j = loop_flag[1] - 10; j< loop_flag[1] + 10 +0.00001; j+=width[1])
+        {
+          ii[0] = i;
+          ii[1] = j;
+          ofile_internal << i <<" "<<j<<" "<< distribution_x_y.get_value(loop_flag,ii)<< " ";
+        }
+      }
+      ofile_internal << std::endl;
+
+      // iterate over any dimensions
+      int i = dimension - 1;
+      while (true)
+      {
+        loop_flag[i] += width[i];
+        if (loop_flag[i] > upperboundary[i] - width[i] + 0.00001)
+        {
+          loop_flag[i] = lowerboundary[i];
+          i--;
+          if (i < 0)
+            goto LOOPEND5;
+        }
+        else
+          break;
+      }
+    }
+LOOPEND5:
+    ofile_internal.close();
+  }
+
+  // write output files
+  void write_files()
+  {
+    std::string grad_filename = output_filename + ".UI.grad";
+    std::string hist_filename = output_filename + ".UI.hist.grad";
+    std::string count_filename = output_filename + ".UI.count";
+
+    // only for colvars module!
+// 			if (written) cvm::backup_file(grad_filename.c_str());
+    //if (written) cvm::backup_file(hist_filename.c_str());
+// 			if (written) cvm::backup_file(count_filename.c_str());
+
+    std::ofstream ofile(grad_filename.c_str());
+    std::ofstream ofile_hist(hist_filename.c_str(), std::ios::app);
+    std::ofstream ofile_count(count_filename.c_str());
+
+    writehead(ofile);
+    writehead(ofile_hist);
+    writehead(ofile_count);
+
+    if (dimension == 1)
+    {
+      calc_1D_pmf();
+      write_1D_pmf();
+    }
+
+    std::vector<double> loop_flag(dimension, 0);
+    for (int i = 0; i < dimension; i++)
+    {
+      loop_flag[i] = lowerboundary[i];
+    }
+    while (true)
+    {
+      for (int i = 0; i < dimension; i++)
+      {
+        ofile << std::fixed << std::setprecision(9) << loop_flag[i] + 0.5 * width[i] << " ";
+        ofile_hist << std::fixed << std::setprecision(9) << loop_flag[i] + 0.5 * width[i] << " ";
+        ofile_count << std::fixed << std::setprecision(9) << loop_flag[i] + 0.5 * width[i] << " ";
+      }
+
+      if (restart == false)
+      {
+        for (int i = 0; i < dimension; i++)
+        {
+          ofile << std::fixed << std::setprecision(9) << grad.get_value(loop_flag)[i] << " ";
+          ofile_hist << std::fixed << std::setprecision(9) << grad.get_value(loop_flag)[i] << " ";
+        }
+        ofile << std::endl;
+        ofile_hist << std::endl;
+        ofile_count << count.get_value(loop_flag) << " " <<std::endl;
+      }
+      else
+      {
+        double final_grad = 0;
+        for (int i = 0; i < dimension; i++)
+        {
+          int total_count_temp = (count.get_value(loop_flag) + input_count.get_value(loop_flag));
+          if (input_count.get_value(loop_flag) == 0)
+            final_grad = grad.get_value(loop_flag)[i];
+          else
+            final_grad = ((grad.get_value(loop_flag)[i] * count.get_value(loop_flag) + input_grad.get_value(loop_flag)[i] * input_count.get_value(loop_flag)) / total_count_temp);
+          ofile << std::fixed << std::setprecision(9) << final_grad << " ";
+          ofile_hist << std::fixed << std::setprecision(9) << final_grad << " ";
+        }
+        ofile << std::endl;
+        ofile_hist << std::endl;
+        ofile_count << (count.get_value(loop_flag) + input_count.get_value(loop_flag)) << " " <<std::endl;
+      }
+
+      // iterate over any dimensions
+      int i = dimension - 1;
+      while (true)
+      {
+        loop_flag[i] += width[i];
+        if (loop_flag[i] > upperboundary[i] - width[i] + 0.00001)
+        {
+          loop_flag[i] = lowerboundary[i];
+          i--;
+          ofile << std::endl;
+          ofile_hist << std::endl;
+          ofile_count << std::endl;
+          if (i < 0)
+            goto LOOPEND4;
+        }
+        else
+          break;
+      }
+    }
+LOOPEND4:
+    ofile.close();
+    ofile_count.close();
+    ofile_hist.close();
+
+    written = true;
+  }
+
+  // read input files
+  void read_inputfiles(const std::vector<std::string>& input_filename)
+  {
+    char sharp;
+    double nothing;
+    int dimension_temp;
+
+    std::vector<double> loop_bin_size(dimension, 0);
+    std::vector<double> position_temp(dimension, 0);
+    std::vector<double> grad_temp(dimension, 0);
+    int count_temp = 0;
+    for (int i = 0; i < input_filename.size(); i++)
+    {
+      int size = 1, size_temp = 0;
+
+      std::string count_filename = input_filename[i] + ".UI.count";
+      std::string grad_filename = input_filename[i] + ".UI.grad";
+
+      std::ifstream count_file(count_filename.c_str(), std::ios::in);
+      std::ifstream grad_file(grad_filename.c_str(), std::ios::in);
+
+      count_file >> sharp >> dimension_temp;
+      grad_file >> sharp >> dimension_temp;
+
+      for (int j = 0; j < dimension; j++)
+      {
+        count_file >> sharp >> nothing >> nothing >> size_temp >> nothing;
+        grad_file >> sharp >> nothing >> nothing >> nothing >> nothing;
+        size *= size_temp;
+      }
+
+      for (int j = 0; j < size; j++)
+      {
+        do
+        {
+          for (int k = 0; k < dimension; k++)
+          {
+            count_file >> position_temp[k];
+            grad_file >> nothing;
+          }
+
+          for (int l = 0; l < dimension; l++)
+          {
+            grad_file >> grad_temp[l];
+          }
+          count_file >> count_temp;
+        }
+        while (position_temp[i] < lowerboundary[i] - 0.000001 || position_temp[i] > upperboundary[i] + 0.000001);
+
+        if (count_temp == 0)
+        {
+          continue;
+        }
+
+        for (int m = 0; m < dimension; m++)
+        {
+          grad_temp[m] = (grad_temp[m] * count_temp + input_grad.get_value(position_temp)[m] * input_count.get_value(position_temp)) / (count_temp + input_count.get_value(position_temp));
+        }
+        input_grad.set_value(position_temp, grad_temp);
+        input_count.increase_value(position_temp, count_temp);
+      }
+
+      count_file.close();
+      grad_file.close();
+    }
+  }
+};
+}
+
+}
+}
+
+#endif
diff --git a/src/drr/drrtool.cpp b/src/drr/drrtool.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..41f23fff731d5de37db372c919a312a1a946442b
--- /dev/null
+++ b/src/drr/drrtool.cpp
@@ -0,0 +1,193 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+    Copyright (c) 2017 of Haochuan Chen (excluding colvar_UIestimator.h)
+    Copyright (c) 2017 of Haohao Fu (colvar_UIestimator.h)
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU Lesser General Public License as published
+    by the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU Lesser General Public License for more details.
+
+    You should have received a copy of the GNU Lesser General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifdef __PLUMED_HAS_BOOST_SERIALIZATION
+#include "cltools/CLTool.h"
+#include "cltools/CLToolRegister.h"
+#include "config/Config.h"
+#include "core/ActionRegister.h"
+#include "DRR.h"
+#include "tools/Tools.h"
+#include "tools/Units.h"
+#include <boost/archive/binary_iarchive.hpp>
+#include <boost/archive/binary_oarchive.hpp>
+#include <boost/serialization/vector.hpp>
+#include <cstdlib>
+#include <fstream>
+#include <iostream>
+#include <string>
+
+using namespace PLMD;
+using namespace cltools;
+
+namespace PLMD {
+namespace drr {
+
+//+PLUMEDOC TOOLS drr_tool
+/*
+ - Extract .grad and .count files from the binary output .drrstate
+ - Merge windows
+
+\par Examples
+
+The following command will extract .grad and .count files.
+\verbatim
+plumed drrtool --extract eabf.drrstate
+\endverbatim
+
+The following command will merge windows of two .drrstate file, and output the
+.grad and .count files.
+\verbatim
+plumed drrtool --merge win1.drrstate,win2.drrstate
+\endverbatim
+
+After getting the .grad and .count file, you can do numerical integration by
+using abf_integrate tool from
+https://github.com/Colvars/colvars/tree/master/colvartools
+\verbatim
+abf_integrate eabf.czar.grad
+\endverbatim
+
+*/
+//+ENDPLUMEDOC
+
+class drrtool : public CLTool {
+public:
+  static void registerKeywords(Keywords &keys);
+  explicit drrtool(const CLToolOptions &co);
+  int main(FILE *in, FILE *out, Communicator &pc);
+  void extractdrr(const std::vector<std::string> &filename);
+  void mergewindows(const std::vector<std::string> &filename);
+  std::string description() const { return "Extract or merge the drrstate files."; }
+
+private:
+  bool verbosity;
+  const std::string suffix{".drrstate"};
+};
+
+PLUMED_REGISTER_CLTOOL(drrtool, "drr_tool")
+
+void drrtool::registerKeywords(Keywords &keys) {
+  CLTool::registerKeywords(keys);
+  keys.add("optional", "--extract", "Extract drrstate file(s)");
+  keys.add("optional", "--merge", "Merge eABF windows");
+  keys.addFlag("-v", false, "Verbose output");
+}
+
+drrtool::drrtool(const CLToolOptions &co) : CLTool(co) {
+  inputdata = commandline;
+  verbosity = false;
+}
+
+int drrtool::main(FILE *in, FILE *out, Communicator &pc) {
+  parseFlag("-v", verbosity);
+  std::vector<std::string> stateFilesToExtract;
+  bool doextract = parseVector("--extract", stateFilesToExtract);
+  if (doextract) {
+    extractdrr(stateFilesToExtract);
+  }
+  std::vector<std::string> stateFilesToMerge;
+  bool domerge = parseVector("--merge", stateFilesToMerge);
+  if (domerge) {
+    mergewindows(stateFilesToMerge);
+  }
+  return 0;
+}
+
+void drrtool::extractdrr(const std::vector<std::string> &filename) {
+  #pragma omp parallel for
+  for (size_t j = 0; j < filename.size(); ++j) {
+    std::ifstream in;
+    in.open(filename[j]);
+    boost::archive::binary_iarchive ia(in);
+    long long int step;
+    std::vector<double> fict;
+    std::vector<double> vfict;
+    std::vector<double> vfict_laststep;
+    std::vector<double> ffict;
+    ABF abfgrid;
+    CZAR czarestimator;
+    ia >> step >> fict >> vfict >> vfict_laststep >> ffict >> abfgrid >>
+       czarestimator;
+    in.close();
+    if (verbosity) {
+      std::cout << "Dumping information of extended variables..." << '\n';
+      std::cout << "Step: " << step << '\n';
+      for (size_t i = 0; i < fict.size(); ++i) {
+        std::cout << "Dimension[" << i + 1 << "]:\n"
+                  << "  Coordinate: " << fict[i] << '\n'
+                  << "  Velocity: " << vfict[i] << '\n'
+                  << "  Velocity(laststep): " << vfict_laststep[i] << '\n'
+                  << "  Force: " << ffict[i] << '\n';
+      }
+      std::cout << "Dumping counts and gradients from grids..." << '\n';
+    }
+    std::string outputname(filename[j]);
+    outputname = outputname.substr(0, outputname.length() - suffix.length());
+    if (verbosity)
+      std::cout << "Writing ABF(naive) estimator files..." << '\n';
+    abfgrid.writeAll(outputname);
+    if (verbosity)
+      std::cout << "Writing CZAR estimator files..." << '\n';
+    czarestimator.writeAll(outputname);
+  }
+}
+
+void drrtool::mergewindows(const std::vector<std::string> &filename) {
+  if (filename.size() < 2) {
+    std::cerr << "ERROR! You need at least two .drrstate file to merge windows!" << std::endl;
+    std::abort();
+  }
+  // Read grid into abfs and czars;
+  std::vector<ABF> abfs;
+  std::vector<CZAR> czars;
+  for (auto it_fn = filename.begin(); it_fn != filename.end(); ++it_fn) {
+    std::ifstream in;
+    in.open((*it_fn));
+    boost::archive::binary_iarchive ia(in);
+    long long int step;
+    std::vector<double> fict;
+    std::vector<double> vfict;
+    std::vector<double> vfict_laststep;
+    std::vector<double> ffict;
+    ABF abfgrid;
+    CZAR czarestimator;
+    ia >> step >> fict >> vfict >> vfict_laststep >> ffict >> abfgrid >>
+       czarestimator;
+    abfs.push_back(abfgrid);
+    czars.push_back(czarestimator);
+    in.close();
+  }
+  CZAR cmerged = CZAR::mergewindow(czars[0], czars[1]);
+  ABF amerged = ABF::mergewindow(abfs[0], abfs[1]);
+  for (size_t i = 2; i < czars.size(); ++i) {
+    cmerged = CZAR::mergewindow(cmerged, czars[i]);
+    amerged = ABF::mergewindow(amerged, abfs[i]);
+  }
+  // Generate new file name for merged grad and count
+  std::vector<std::string> tmp_name = filename;
+  std::transform(std::begin(tmp_name), std::end(tmp_name), std::begin(tmp_name), [&](std::string s) {return s.substr(0, s.find(suffix));});
+  std::string mergename = std::accumulate(std::begin(tmp_name), std::end(tmp_name), std::string(""), [](std::string a, std::string b) {return a + b + "+";});
+  mergename = mergename.substr(0, mergename.size() - 1);
+  cmerged.writeAll(mergename);
+  amerged.writeAll(mergename);
+}
+
+} // End of namespace
+}
+
+#endif
diff --git a/src/drr/module.type b/src/drr/module.type
new file mode 100644
index 0000000000000000000000000000000000000000..de832730330473a1870bd368868640da677460ae
--- /dev/null
+++ b/src/drr/module.type
@@ -0,0 +1 @@
+default-off
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index 165ff5095bfa5cf02eaa8b7cbb5ac8fa2930677d..eda2d69c592f61cbb48ebe227a655e426b5d2cfc 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -1,3 +1,4 @@
+% Encoding: UTF-8
 %% This BibTeX bibliography file was created using BibDesk.
 %% http://bibdesk.sourceforge.net/
 
@@ -2551,3 +2552,57 @@ pages   = {doi: 10.1101/113951},
   doi       = {10.1021/acs.jctc.6b00944},
   publisher = {American Chemical Society ({ACS})},
 }
+
+@Article{Lelievre2007,
+  author    = {Tony Leli{\`{e}}vre and Mathias Rousset and Gabriel Stoltz},
+  title     = {Computation of free energy profiles with parallel adaptive dynamics},
+  journal   = {The Journal of Chemical Physics},
+  year      = {2007},
+  volume    = {126},
+  number    = {13},
+  pages     = {134111},
+  month     = {apr},
+  doi       = {10.1063/1.2711185},
+  publisher = {{AIP} Publishing},
+}
+
+@Article{Zheng2012,
+  author    = {Lianqing Zheng and Wei Yang},
+  title     = {Practically Efficient and Robust Free Energy Calculations: Double-Integration Orthogonal Space Tempering},
+  journal   = {Journal of Chemical Theory and Computation},
+  year      = {2012},
+  volume    = {8},
+  number    = {3},
+  pages     = {810--823},
+  month     = {mar},
+  doi       = {10.1021/ct200726v},
+  publisher = {American Chemical Society ({ACS})},
+}
+
+@Article{Fu2016,
+  author    = {Haohao Fu and Xueguang Shao and Christophe Chipot and Wensheng Cai},
+  title     = {Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations},
+  journal   = {Journal of Chemical Theory and Computation},
+  year      = {2016},
+  volume    = {12},
+  number    = {8},
+  pages     = {3506--3513},
+  month     = {aug},
+  doi       = {10.1021/acs.jctc.6b00447},
+  publisher = {American Chemical Society ({ACS})},
+}
+
+@Article{Lesage2016,
+  author    = {Adrien Lesage and Tony Leli{\`{e}}vre and Gabriel Stoltz and J{\'{e}}r{\^{o}}me H{\'{e}}nin},
+  title     = {Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method},
+  journal   = {The Journal of Physical Chemistry B},
+  year      = {2016},
+  volume    = {121},
+  number    = {15},
+  pages     = {3676--3685},
+  month     = {dec},
+  doi       = {10.1021/acs.jpcb.6b10055},
+  publisher = {American Chemical Society ({ACS})},
+}
+
+@Comment{jabref-meta: databaseType:bibtex;}