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Commit d72b21b9 authored by Carlo Camilloni's avatar Carlo Camilloni
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JC: regtest reset

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regtest/basic/rt75/COLVAR.reference 0 → 100644
+ 7
− 0
View file @ d72b21b9
#! FIELDS time jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 jccg.j_0 jncg.j_0
0.000000 -0.165193 -1.339229 -0.840657 -1.003980 -0.458363 5.627412 1.606019 1.479049 2.444987 2.041174 1.947641 1.486359 1.690691 0.326233
0.004000 -0.431634 -1.484583 -0.696846 -1.024755 -0.488398 9.297754 1.493519 1.590062 3.015280 2.107887 1.895979 1.573490 0.954311 0.577734
0.008000 -0.165020 -1.056248 -0.876802 -1.116148 -0.505327 5.104864 1.728222 1.822825 2.321177 1.634845 1.701342 1.685891 1.237624 0.541562
0.012000 -0.203041 -1.121053 -0.501629 -1.365083 -0.304432 7.090594 1.688982 1.692448 4.004316 1.981077 1.480986 2.135740 1.059679 0.747144
0.016000 -0.171242 -0.869570 -1.267723 -1.492463 -0.289760 6.108415 1.534603 2.345327 1.506578 3.205847 1.604126 2.275812 0.873080 0.655934
0.020000 -0.261570 -0.949521 -0.612335 -1.115699 -0.368504 2.592549 1.506483 2.095660 3.410775 1.487585 1.702164 1.686651 0.883421 0.612206
regtest/basic/rt75/deriv-jccg.reference 0 → 100644
+ 163
− 0
View file @ d72b21b9
#! FIELDS time parameter jccg.j_0 djccg.j_0
0.000000 0 -7.114 -7.114
0.000000 1 6.216 6.216
0.000000 2 2.724 2.724
0.000000 3 7.114 7.114
0.000000 4 -6.216 -6.216
0.000000 5 -2.724 -2.724
0.000000 6 4.456 4.456
0.000000 7 -2.409 -2.409
0.000000 8 4.336 4.336
0.000000 9 -4.456 -4.456
0.000000 10 2.409 2.409
0.000000 11 -4.336 -4.336
0.000000 12 -2.712 -2.712
0.000000 13 -0.431 -0.431
0.000000 14 -10.358 -10.358
0.000000 15 2.712 2.712
0.000000 16 0.431 0.431
0.000000 17 10.358 10.358
0.000000 18 -0.585 -0.585
0.000000 19 0.245 0.245
0.000000 20 -0.861 -0.861
0.000000 21 0.245 0.245
0.000000 22 0.009 0.009
0.000000 23 0.813 0.813
0.000000 24 -0.861 -0.861
0.000000 25 0.813 0.813
0.000000 26 0.576 0.576
0.004000 0 -7.871 -7.871
0.004000 1 6.048 6.048
0.004000 2 5.941 5.941
0.004000 3 7.871 7.871
0.004000 4 -6.048 -6.048
0.004000 5 -5.941 -5.941
0.004000 6 7.114 7.113
0.004000 7 -5.065 -5.065
0.004000 8 1.739 1.739
0.004000 9 -7.114 -7.113
0.004000 10 5.065 5.065
0.004000 11 -1.739 -1.739
0.004000 12 -8.140 -8.140
0.004000 13 5.454 5.454
0.004000 14 -8.030 -8.030
0.004000 15 8.140 8.140
0.004000 16 -5.454 -5.454
0.004000 17 8.030 8.030
0.004000 18 -0.994 -0.994
0.004000 19 0.714 0.714
0.004000 20 -0.140 -0.140
0.004000 21 0.714 0.714
0.004000 22 -0.508 -0.508
0.004000 23 0.187 0.187
0.004000 24 -0.140 -0.140
0.004000 25 0.187 0.187
0.004000 26 1.502 1.502
0.008000 0 -7.408 -7.408
0.008000 1 8.224 8.224
0.008000 2 4.889 4.889
0.008000 3 7.408 7.408
0.008000 4 -8.224 -8.224
0.008000 5 -4.889 -4.889
0.008000 6 6.279 6.279
0.008000 7 -4.652 -4.652
0.008000 8 3.829 3.829
0.008000 9 -6.279 -6.279
0.008000 10 4.652 4.652
0.008000 11 -3.829 -3.829
0.008000 12 -7.173 -7.173
0.008000 13 3.434 3.434
0.008000 14 -10.838 -10.838
0.008000 15 7.173 7.173
0.008000 16 -3.434 -3.434
0.008000 17 10.838 10.838
0.008000 18 -0.938 -0.938
0.008000 19 0.736 0.736
0.008000 20 -0.429 -0.429
0.008000 21 0.736 0.736
0.008000 22 -0.445 -0.445
0.008000 23 0.796 0.796
0.008000 24 -0.429 -0.429
0.008000 25 0.796 0.796
0.008000 26 1.383 1.383
0.012000 0 -8.237 -8.237
0.012000 1 6.666 6.666
0.012000 2 5.429 5.429
0.012000 3 8.237 8.237
0.012000 4 -6.666 -6.666
0.012000 5 -5.429 -5.429
0.012000 6 6.461 6.461
0.012000 7 -4.398 -4.398
0.012000 8 2.129 2.129
0.012000 9 -6.461 -6.461
0.012000 10 4.398 4.398
0.012000 11 -2.129 -2.129
0.012000 12 -7.592 -7.592
0.012000 13 4.303 4.303
0.012000 14 -9.149 -9.149
0.012000 15 7.592 7.592
0.012000 16 -4.303 -4.303
0.012000 17 9.149 9.149
0.012000 18 -1.049 -1.049
0.012000 19 0.715 0.715
0.012000 20 -0.340 -0.340
0.012000 21 0.715 0.715
0.012000 22 -0.460 -0.460
0.012000 23 0.442 0.442
0.012000 24 -0.340 -0.340
0.012000 25 0.442 0.442
0.012000 26 1.509 1.509
0.016000 0 -7.845 -7.845
0.016000 1 5.079 5.079
0.016000 2 6.238 6.238
0.016000 3 7.845 7.845
0.016000 4 -5.079 -5.079
0.016000 5 -6.238 -6.238
0.016000 6 7.501 7.501
0.016000 7 -3.999 -3.999
0.016000 8 0.035 0.035
0.016000 9 -7.501 -7.501
0.016000 10 3.999 3.999
0.016000 11 -0.035 -0.035
0.016000 12 -8.873 -8.873
0.016000 13 3.838 3.838
0.016000 14 -6.291 -6.291
0.016000 15 8.873 8.873
0.016000 16 -3.838 -3.838
0.016000 17 6.291 6.291
0.016000 18 -1.098 -1.098
0.016000 19 0.600 0.600
0.016000 20 0.097 0.097
0.016000 21 0.600 0.600
0.016000 22 -0.299 -0.299
0.016000 23 0.147 0.147
0.016000 24 0.097 0.097
0.016000 25 0.147 0.147
0.016000 26 1.397 1.397
0.020000 0 -7.127 -7.127
0.020000 1 6.138 6.138
0.020000 2 6.593 6.593
0.020000 3 7.127 7.127
0.020000 4 -6.138 -6.138
0.020000 5 -6.593 -6.593
0.020000 6 6.524 6.524
0.020000 7 -5.474 -5.474
0.020000 8 -0.365 -0.365
0.020000 9 -6.524 -6.524
0.020000 10 5.474 5.474
0.020000 11 0.365 0.365
0.020000 12 -7.467 -7.467
0.020000 13 6.096 6.096
0.020000 14 -6.193 -6.193
0.020000 15 7.467 7.467
0.020000 16 -6.096 -6.096
0.020000 17 6.193 6.193
0.020000 18 -0.840 -0.840
0.020000 19 0.706 0.706
0.020000 20 0.062 0.062
0.020000 21 0.706 0.706
0.020000 22 -0.591 -0.591
0.020000 23 -0.016 -0.016
0.020000 24 0.062 0.062
0.020000 25 -0.016 -0.016
0.020000 26 1.432 1.432
regtest/basic/rt75/deriv-jhahn.reference 0 → 100644
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regtest/basic/rt75/deriv-jhan.reference 0 → 100644
+ 595
− 0
View file @ d72b21b9
This diff is collapsed.
regtest/basic/rt75/deriv-jncg.reference 0 → 100644
+ 163
− 0
View file @ d72b21b9
#! FIELDS time parameter jncg.j_0 djncg.j_0
0.000000 0 0.233 0.233
0.000000 1 0.037 0.037
0.000000 2 0.890 0.890
0.000000 3 -0.233 -0.233
0.000000 4 -0.037 -0.037
0.000000 5 -0.890 -0.890
0.000000 6 -0.096 -0.096
0.000000 7 0.491 0.491
0.000000 8 -0.597 -0.597
0.000000 9 0.096 0.096
0.000000 10 -0.491 -0.491
0.000000 11 0.597 0.597
0.000000 12 -0.066 -0.066
0.000000 13 -1.026 -1.026
0.000000 14 0.216 0.216
0.000000 15 0.066 0.066
0.000000 16 1.026 1.026
0.000000 17 -0.216 -0.216
0.000000 18 0.005 0.005
0.000000 19 0.031 0.031
0.000000 20 0.005 0.005
0.000000 21 0.031 0.031
0.000000 22 0.026 0.026
0.000000 23 0.109 0.109
0.000000 24 0.005 0.005
0.000000 25 0.109 0.109
0.000000 26 -0.031 -0.031
0.004000 0 -4.334 -4.334
0.004000 1 2.904 2.904
0.004000 2 -4.275 -4.275
0.004000 3 4.334 4.334
0.004000 4 -2.904 -2.904
0.004000 5 4.275 4.275
0.004000 6 3.250 3.250
0.004000 7 -5.798 -5.798
0.004000 8 2.816 2.816
0.004000 9 -3.250 -3.250
0.004000 10 5.798 5.798
0.004000 11 -2.816 -2.816
0.004000 12 -1.743 -1.743
0.004000 13 7.838 7.838
0.004000 14 -1.001 -1.001
0.004000 15 1.743 1.743
0.004000 16 -7.838 -7.838
0.004000 17 1.001 1.001
0.004000 18 -0.016 -0.016
0.004000 19 -0.467 -0.467
0.004000 20 -0.068 -0.068
0.004000 21 -0.467 -0.467
0.004000 22 0.140 0.140
0.004000 23 -0.479 -0.479
0.004000 24 -0.068 -0.068
0.004000 25 -0.479 -0.479
0.004000 26 -0.123 -0.123
0.008000 0 -3.474 -3.474
0.008000 1 1.663 1.663
0.008000 2 -5.249 -5.249
0.008000 3 3.474 3.474
0.008000 4 -1.663 -1.663
0.008000 5 5.249 5.249
0.008000 6 2.225 2.225
0.008000 7 -4.672 -4.672
0.008000 8 4.440 4.440
0.008000 9 -2.225 -2.225
0.008000 10 4.672 4.672
0.008000 11 -4.440 -4.440
0.008000 12 -0.700 -0.700
0.008000 13 7.095 7.095
0.008000 14 -3.078 -3.078
0.008000 15 0.700 0.700
0.008000 16 -7.095 -7.095
0.008000 17 3.078 3.078
0.008000 18 -0.085 -0.085
0.008000 19 -0.402 -0.402
0.008000 20 0.004 0.004
0.008000 21 -0.402 -0.402
0.008000 22 -0.079 -0.079
0.008000 23 -0.527 -0.527
0.008000 24 0.004 0.004
0.008000 25 -0.527 -0.527
0.008000 26 0.163 0.163
0.012000 0 -4.233 -4.233
0.012000 1 2.399 2.399
0.012000 2 -5.101 -5.101
0.012000 3 4.233 4.233
0.012000 4 -2.399 -2.399
0.012000 5 5.101 5.101
0.012000 6 3.325 3.325
0.012000 7 -5.186 -5.186
0.012000 8 4.310 4.310
0.012000 9 -3.325 -3.325
0.012000 10 5.186 5.186
0.012000 11 -4.310 -4.310
0.012000 12 -2.504 -2.504
0.012000 13 7.580 7.580
0.012000 14 -3.583 -3.583
0.012000 15 2.504 2.504
0.012000 16 -7.580 -7.580
0.012000 17 3.583 3.583
0.012000 18 0.009 0.009
0.012000 19 -0.403 -0.403
0.012000 20 0.047 0.047
0.012000 21 -0.403 -0.403
0.012000 22 -0.105 -0.105
0.012000 23 -0.455 -0.455
0.012000 24 0.047 0.047
0.012000 25 -0.455 -0.455
0.012000 26 0.096 0.096
0.016000 0 -5.338 -5.338
0.016000 1 2.309 2.309
0.016000 2 -3.785 -3.785
0.016000 3 5.338 5.338
0.016000 4 -2.309 -2.309
0.016000 5 3.785 3.785
0.016000 6 4.525 4.525
0.016000 7 -5.946 -5.946
0.016000 8 2.773 2.773
0.016000 9 -4.525 -4.525
0.016000 10 5.946 5.946
0.016000 11 -2.773 -2.773
0.016000 12 -3.495 -3.495
0.016000 13 8.297 8.297
0.016000 14 -1.737 -1.737
0.016000 15 3.495 3.495
0.016000 16 -8.297 -8.297
0.016000 17 1.737 1.737
0.016000 18 0.095 0.095
0.016000 19 -0.529 -0.529
0.016000 20 0.014 0.014
0.016000 21 -0.529 -0.529
0.016000 22 -0.061 -0.061
0.016000 23 -0.407 -0.407
0.016000 24 0.014 0.014
0.016000 25 -0.407 -0.407
0.016000 26 -0.034 -0.034
0.020000 0 -4.342 -4.342
0.020000 1 3.545 3.545
0.020000 2 -3.601 -3.601
0.020000 3 4.342 4.342
0.020000 4 -3.545 -3.545
0.020000 5 3.601 3.601
0.020000 6 2.580 2.580
0.020000 7 -6.362 -6.362
0.020000 8 2.065 2.065
0.020000 9 -2.580 -2.580
0.020000 10 6.362 6.362
0.020000 11 -2.065 -2.065
0.020000 12 -1.158 -1.158
0.020000 13 8.587 8.587
0.020000 14 -0.828 -0.828
0.020000 15 1.158 1.158
0.020000 16 -8.587 -8.587
0.020000 17 0.828 0.828
0.020000 18 -0.146 -0.146
0.020000 19 -0.484 -0.484
0.020000 20 -0.132 -0.132
0.020000 21 -0.484 -0.484
0.020000 22 0.265 0.265
0.020000 23 -0.404 -0.404
0.020000 24 -0.132 -0.132
0.020000 25 -0.404 -0.404
0.020000 26 -0.118 -0.118
regtest/basic/rt75/plumed.dat 0 → 100644
+ 93
− 0
View file @ d72b21b9
MOLINFO MOLTYPE=protein STRUCTURE=peptide.pdb
WHOLEMOLECULES ENTITY0=1-111
# xGxAWxASx
JCOUPLING ...
TYPE=HAN
ATOMS1=@psi-2
ATOMS2=@psi-4
ATOMS3=@psi-5
ATOMS4=@psi-7
ATOMS5=@psi-8
LABEL=jhan
... JCOUPLING
# xxAAWAASS
JCOUPLING ...
TYPE=HAHN
ATOMS1=@psi-2
ATOMS2=@psi-3
ATOMS3=@psi-4
ATOMS4=@psi-5
ATOMS5=@psi-6
ATOMS6=@psi-7
ATOMS7=@psi-8
LABEL=jhahn
... JCOUPLING
# xxxxWxxxx
JCOUPLING ...
TYPE=CCG
ATOMS1=67,47,49,52
LABEL=jccg
... JCOUPLING
# xxxxWxxxx
JCOUPLING ...
TYPE=NCG
ATOMS1=47,49,52,53
LABEL=jncg
... JCOUPLING
# xGxAWxASx
JCOUPLING ...
NUMERICAL_DERIVATIVES
TYPE=HAN
ATOMS1=@psi-2
ATOMS2=@psi-4
ATOMS3=@psi-5
ATOMS4=@psi-7
ATOMS5=@psi-8
LABEL=djhan
... JCOUPLING
# xxAAWAASS
JCOUPLING ...
NUMERICAL_DERIVATIVES
TYPE=HAHN
ATOMS1=@psi-2
ATOMS2=@psi-3
ATOMS3=@psi-4
ATOMS4=@psi-5
ATOMS5=@psi-6
ATOMS6=@psi-7
ATOMS7=@psi-8
LABEL=djhahn
... JCOUPLING
# xxxxWxxxx
JCOUPLING ...
NUMERICAL_DERIVATIVES
TYPE=CCG
ATOMS1=67,47,49,52
LABEL=djccg
... JCOUPLING
# xxxxWxxxx
JCOUPLING ...
NUMERICAL_DERIVATIVES
TYPE=NCG
ATOMS1=47,49,52,53
LABEL=djncg
... JCOUPLING
PRINT ARG=(jhan\..*),(jhahn\..*),(jccg\..*),(jncg\..*) STRIDE=1 FILE=COLVAR
DUMPDERIVATIVES ARG=jhan.*,djhan.* STRIDE=1 FILE=deriv-jhan FMT=%8.3f
DUMPDERIVATIVES ARG=jhahn.*,djhahn.* STRIDE=1 FILE=deriv-jhahn FMT=%8.3f
DUMPDERIVATIVES ARG=jccg.*,djccg.* STRIDE=1 FILE=deriv-jccg FMT=%8.3f
DUMPDERIVATIVES ARG=jncg.*,djncg.* STRIDE=1 FILE=deriv-jncg FMT=%8.3f
FLUSH STRIDE=100
ENDPLUMED
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