Skip to content
Snippets Groups Projects
Commit 1d010c7e authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Merge remote-tracking branch 'origin/v2.4' into v2.4

parents 91956e18 d71f6860
No related branches found
No related tags found
No related merge requests found
Expand all Hide whitespace changes
Inline Side-by-side
Showing
with 4511 additions and 54331 deletions
CHANGES/v2.4.md
+ 1
− 0
View file @ 1d010c7e
......@@ -208,6 +208,7 @@ For users:
- Updated NAMD patches to version 2.12 and 2.13. Old patches have been removed.
- GROMACS patch for gromacs-2018.4.
- Fixed a bug in CS2BACKBONE when using more than 2 chains
- Fixed a threadsafety issue using forces on histograms
For developers:
- All fixed done in version 2.3.8
......
regtest/isdb/rt-jcouplings-mi/atom_forces.reference
+ 678
− 51540
View file @ 1d010c7e
This diff is collapsed.
regtest/isdb/rt-jcouplings-mi/config
+ 1
− 1
View file @ 1d010c7e
plumed_needs="cregex"
type=driver
# this is to test a different name
arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces atom_forces"
arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces atom_forces --dump-forces-fmt=%7.3f"
regtest/isdb/rt-jcouplings-mi/force.new.reference
+ 810
− 810
View file @ 1d010c7e
This diff is collapsed.
regtest/isdb/rt-jcouplings-mi/minew.reference
+ 6
− 6
View file @ 1d010c7e
#! FIELDS time jmi.score jmi.acceptSigma jmi.sigmaMean jmi.sigma
0.000000 100.784208 1.000000 10.000000 1.000000
0.004000 100.795328 1.000000 10.000000 1.000000
0.008000 100.784456 1.000000 10.000000 1.000000
0.012000 100.758181 1.000000 10.000000 1.000000
0.016000 100.777358 1.000000 10.000000 1.000000
0.020000 100.856687 1.000000 10.000000 1.000000
0.000000 100.6024 1.0000 10.0000 1.0000
0.004000 100.6359 1.0000 10.0000 1.0000
0.008000 100.6093 1.0000 10.0000 1.0000
0.012000 100.6037 1.0000 10.0000 1.0000
0.016000 100.6154 1.0000 10.0000 1.0000
0.020000 100.6756 1.0000 10.0000 1.0000
regtest/isdb/rt-jcouplings-mi/miorig.reference
+ 6
− 6
View file @ 1d010c7e
#! FIELDS time mij.bias mij.acceptSigma mij.sigmaMean mij.sigma
0.000000 100.784208 1.000000 10.000000 1.000000
0.004000 100.795328 1.000000 10.000000 1.000000
0.008000 100.784456 1.000000 10.000000 1.000000
0.012000 100.758181 1.000000 10.000000 1.000000
0.016000 100.777358 1.000000 10.000000 1.000000
0.020000 100.856687 1.000000 10.000000 1.000000
0.000000 100.6024 1.0000 10.0000 1.0000
0.004000 100.6359 1.0000 10.0000 1.0000
0.008000 100.6093 1.0000 10.0000 1.0000
0.012000 100.6037 1.0000 10.0000 1.0000
0.016000 100.6154 1.0000 10.0000 1.0000
0.020000 100.6756 1.0000 10.0000 1.0000
regtest/isdb/rt-jcouplings-mi/plumed.dat
+ 10
− 10
View file @ 1d010c7e
......@@ -17,7 +17,7 @@ JCOUPLING ...
METAINFERENCE ...
ARG=jhahn.*
PARAMETERS=7,6,5,4,3,2,1
PARAMETERS=6.5,1,2,3,2,2,2
NOISETYPE=OUTLIERS
SIGMA_MEAN0=10
DSIGMA=0
......@@ -28,13 +28,13 @@ TEMP=300
JCOUPLING ...
NOPBC
TYPE=HAHN
ATOMS1=@psi-2 COUPLING1=7
ATOMS2=@psi-3 COUPLING2=6
ATOMS3=@psi-4 COUPLING3=5
ATOMS4=@psi-5 COUPLING4=4
ATOMS5=@psi-6 COUPLING5=3
ATOMS1=@psi-2 COUPLING1=6.5
ATOMS2=@psi-3 COUPLING2=1
ATOMS3=@psi-4 COUPLING3=2
ATOMS4=@psi-5 COUPLING4=3
ATOMS5=@psi-6 COUPLING5=2
ATOMS6=@psi-7 COUPLING6=2
ATOMS7=@psi-8 COUPLING7=1
ATOMS7=@psi-8 COUPLING7=2
LABEL=jmi
DOSCORE
NOISETYPE=OUTLIERS
......@@ -45,9 +45,9 @@ JCOUPLING ...
BIASVALUE ARG=jmi.score
PRINT ARG=mij.* FILE=miorig STRIDE=1
PRINT ARG=jmi.score,jmi.acceptSigma,jmi.sigmaMean,jmi.sigma FILE=minew STRIDE=1
PRINT ARG=mij.* FILE=miorig STRIDE=1 FMT=%9.4lf
PRINT ARG=jmi.score,jmi.acceptSigma,jmi.sigmaMean,jmi.sigma FILE=minew STRIDE=1 FMT=%9.4lf
DUMPDERIVATIVES ARG=jmi.score FILE=force.new STRIDE=1
DUMPDERIVATIVES ARG=jmi.score FILE=force.new STRIDE=1 FMT=%9.4lf
ENDPLUMED
regtest/isdb/rt-jcouplings-mi/trajectory.xtc
+ 0
− 0
View file @ 1d010c7e
No preview for this file type
regtest/isdb/rt-jcouplings/COLVAR.reference
+ 1
− 6
View file @ 1d010c7e
#! 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
0.000000 -0.1847 -0.1836 -0.1856 -0.1844 -0.1855 4.0424 3.9824 4.0786 4.0124 4.0493 4.0527 4.0163 1.7641 0.8972
regtest/isdb/rt-jcouplings/config
+ 1
− 1
View file @ 1d010c7e
plumed_needs="cregex"
type=driver
# this is to test a different name
arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc"
arg="--plumed plumed.dat --mf_pdb peptide.pdb"
regtest/isdb/rt-jcouplings/deriv-jccg.reference
+ 28
− 163
View file @ 1d010c7e
#! 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 7.114
0.004000 7 -5.065 -5.065
0.004000 8 1.739 1.739
0.004000 9 -7.114 -7.114
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
#! FIELDS time parameter jccg.j_0
0.000000 0 -11.55
0.000000 1 15.17
0.000000 2 6.22
0.000000 3 11.55
0.000000 4 -15.17
0.000000 5 -6.22
0.000000 6 -5.32
0.000000 7 -8.44
0.000000 8 5.05
0.000000 9 5.32
0.000000 10 8.44
0.000000 11 -5.05
0.000000 12 17.60
0.000000 13 5.72
0.000000 14 -13.57
0.000000 15 -17.60
0.000000 16 -5.72
0.000000 17 13.57
0.000000 18 -1.53
0.000000 19 1.05
0.000000 20 0.96
0.000000 21 1.05
0.000000 22 2.08
0.000000 23 -1.06
0.000000 24 0.96
0.000000 25 -1.06
0.000000 26 -0.55
regtest/isdb/rt-jcouplings/deriv-jhahn.reference
+ 136
− 811
View file @ 1d010c7e
This diff is collapsed.
regtest/isdb/rt-jcouplings/deriv-jhan.reference
+ 100
− 595
View file @ 1d010c7e
This diff is collapsed.
regtest/isdb/rt-jcouplings/deriv-jncg.reference
+ 28
− 163
View file @ 1d010c7e
#! 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
#! FIELDS time parameter jncg.j_0
0.000000 0 -9.23
0.000000 1 -3.00
0.000000 2 7.11
0.000000 3 9.23
0.000000 4 3.00
0.000000 5 -7.11
0.000000 6 -0.07
0.000000 7 -3.35
0.000000 8 -6.43
0.000000 9 0.07
0.000000 10 3.35
0.000000 11 6.43
0.000000 12 9.20
0.000000 13 9.03
0.000000 14 4.68
0.000000 15 -9.20
0.000000 16 -9.03
0.000000 17 -4.68
0.000000 18 0.92
0.000000 19 0.64
0.000000 20 -0.05
0.000000 21 0.64
0.000000 22 0.16
0.000000 23 -0.59
0.000000 24 -0.05
0.000000 25 -0.59
0.000000 26 -1.08
regtest/isdb/rt-jcouplings/plumed.dat
+ 5
− 50
View file @ 1d010c7e
......@@ -43,58 +43,13 @@ JCOUPLING ...
LABEL=jncg
... JCOUPLING
# xGxAWxASx
JCOUPLING ...
NOPBC
NUMERICAL_DERIVATIVES
TYPE=HAN
ATOMS1=@psi-2
ATOMS2=@psi-4
ATOMS3=@psi-5
ATOMS4=@psi-7
ATOMS5=@psi-8
LABEL=djhan
... JCOUPLING
# xxAAWAASS
JCOUPLING ...
NOPBC
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 ...
NOPBC
NUMERICAL_DERIVATIVES
TYPE=CCG
ATOMS1=67,47,49,52
LABEL=djccg
... JCOUPLING
# xxxxWxxxx
JCOUPLING ...
NOPBC
NUMERICAL_DERIVATIVES
TYPE=NCG
ATOMS1=47,49,52,53
LABEL=djncg
... JCOUPLING
PRINT ARG=(jhan\..*),(jhahn\..*),(jccg\..*),(jncg\..*) STRIDE=1 FILE=COLVAR
PRINT ARG=(jhan\..*),(jhahn\..*),(jccg\..*),(jncg\..*) STRIDE=1 FILE=COLVAR FMT=%.4f
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
DUMPDERIVATIVES ARG=jhan.* STRIDE=1 FILE=deriv-jhan FMT=%8.2f
DUMPDERIVATIVES ARG=jhahn.* STRIDE=1 FILE=deriv-jhahn FMT=%8.2f
DUMPDERIVATIVES ARG=jccg.* STRIDE=1 FILE=deriv-jccg FMT=%8.2f
DUMPDERIVATIVES ARG=jncg.* STRIDE=1 FILE=deriv-jncg FMT=%8.2f
FLUSH STRIDE=100
......
regtest/isdb/rt-jcouplings/trajectory.xtc deleted 100644 → 0
+ 0
− 0
View file @ 91956e18
File deleted
regtest/multicolvar/rt25/derivatives.reference
+ 526
− 166
View file @ 1d010c7e
#! FIELDS time parameter c1 c1num
0.000000 0 -0.0023 -0.0023
0.000000 1 0.0023 0.0023
0.000000 2 0.0008 0.0008
0.000000 3 -0.0027 -0.0027
0.000000 4 -0.0030 -0.0030
0.000000 5 -0.0010 -0.0010
0.000000 6 0.0126 0.0126
0.000000 7 0.0021 0.0021
0.000000 8 0.0006 0.0006
0.000000 9 -0.0076 -0.0076
0.000000 10 -0.0014 -0.0014
0.000000 11 -0.0004 -0.0004
0.000000 12 -0.1068 -0.1068
0.000000 13 -0.0978 -0.0978
0.000000 14 0.0943 0.0943
0.000000 15 0.0592 0.0592
0.000000 16 -0.0011 -0.0011
0.000000 17 -0.0556 -0.0556
0.000000 18 0.0234 0.0234
0.000000 19 0.1834 0.1834
0.000000 20 -0.0108 -0.0108
0.000000 21 0.0243 0.0243
0.000000 22 -0.0845 -0.0845
0.000000 23 -0.0279 -0.0279
0.000000 24 0.0747 0.0747
0.000000 25 -0.0729 -0.0729
0.000000 26 -0.0766 -0.0766
0.000000 27 -0.0729 -0.0729
0.000000 28 -0.1512 -0.1512
0.000000 29 0.0616 0.0616
0.000000 30 -0.0766 -0.0766
0.000000 31 0.0616 0.0616
0.000000 32 0.0765 0.0765
0.005000 0 -0.0357 -0.0357
0.005000 1 0.0361 0.0361
0.005000 2 0.0121 0.0121
0.005000 3 -0.0497 -0.0497
0.005000 4 -0.0589 -0.0589
0.005000 5 -0.0187 -0.0187
0.005000 6 0.2092 0.2092
0.005000 7 0.0610 0.0610
0.005000 8 0.0181 0.0181
0.005000 9 -0.1238 -0.1238
0.005000 10 -0.0383 -0.0383
0.005000 11 -0.0114 -0.0114
0.005000 12 -0.0925 -0.0925
0.005000 13 -0.0866 -0.0866
0.005000 14 0.0795 0.0795
0.005000 15 0.0436 0.0436
0.005000 16 -0.0012 -0.0012
0.005000 17 -0.0413 -0.0413
0.005000 18 0.0315 0.0315
0.005000 19 0.1598 0.1598
0.005000 20 -0.0150 -0.0150
0.005000 21 0.0174 0.0174
0.005000 22 -0.0721 -0.0721
0.005000 23 -0.0232 -0.0232
0.005000 24 0.0125 0.0125
0.005000 25 -0.0412 -0.0412
0.005000 26 -0.0572 -0.0572
0.005000 27 -0.0412 -0.0412
0.005000 28 -0.0848 -0.0848
0.005000 29 0.0669 0.0669
0.005000 30 -0.0572 -0.0572
0.005000 31 0.0669 0.0669
0.005000 32 0.0723 0.0723
0.010000 0 -0.0878 -0.0878
0.010000 1 0.0941 0.0941
0.010000 2 0.0293 0.0293
0.010000 3 -0.1396 -0.1396
0.010000 4 -0.2010 -0.2010
0.010000 5 -0.0619 -0.0619
0.010000 6 0.5550 0.5550
0.010000 7 0.2748 0.2748
0.010000 8 0.0840 0.0840
0.010000 9 -0.3276 -0.3276
0.010000 10 -0.1680 -0.1680
0.010000 11 -0.0513 -0.0513
0.010000 12 -0.0737 -0.0737
0.010000 13 -0.0790 -0.0790
0.010000 14 0.0692 0.0692
0.010000 15 0.0283 0.0283
0.010000 16 0.0040 0.0040
0.010000 17 -0.0286 -0.0286
0.010000 18 0.0321 0.0321
0.010000 19 0.1328 0.1328
0.010000 20 -0.0225 -0.0225
0.010000 21 0.0134 0.0134
0.010000 22 -0.0577 -0.0577
0.010000 23 -0.0182 -0.0182
0.010000 24 -0.0995 -0.0995
0.010000 25 0.0018 0.0018
0.010000 26 -0.0392 -0.0392
0.010000 27 0.0018 0.0018
0.010000 28 0.0261 0.0261
0.010000 29 0.0855 0.0855
0.010000 30 -0.0392 -0.0392
0.010000 31 0.0855 0.0855
0.010000 32 0.0734 0.0734
0.015000 0 -0.1535 -0.1535
0.015000 1 0.1803 0.1803
0.015000 2 0.0500 0.0500
0.015000 3 -0.2381 -0.2381
0.015000 4 -0.5263 -0.5263
0.015000 5 -0.1521 -0.1521
0.015000 6 0.9632 0.9632
0.015000 7 0.8844 0.8844
0.015000 8 0.2606 0.2606
0.015000 9 -0.5716 -0.5716
0.015000 10 -0.5385 -0.5385
0.015000 11 -0.1585 -0.1585
0.015000 12 -0.0624 -0.0624
0.015000 13 -0.0749 -0.0749
0.015000 14 0.0649 0.0649
0.015000 15 0.0176 0.0176
0.015000 16 0.0062 0.0062
0.015000 17 -0.0192 -0.0192
0.015000 18 0.0342 0.0342
0.015000 19 0.1168 0.1168
0.015000 20 -0.0307 -0.0307
0.015000 21 0.0107 0.0107
0.015000 22 -0.0481 -0.0481
0.015000 23 -0.0150 -0.0150
0.015000 24 -0.2626 -0.2626
0.015000 25 -0.0075 -0.0075
0.015000 26 -0.0418 -0.0418
0.015000 27 -0.0075 -0.0075
0.015000 28 0.1833 0.1833
0.015000 29 0.1184 0.1184
0.015000 30 -0.0418 -0.0418
0.015000 31 0.1184 0.1184
0.015000 32 0.0794 0.0794
0.020000 0 -0.2027 -0.2027
0.020000 1 0.2564 0.2564
0.020000 2 0.0632 0.0632
0.020000 3 -0.1626 -0.1626
0.020000 4 -0.9163 -0.9163
0.020000 5 -0.2431 -0.2431
0.020000 6 0.8925 0.8925
0.020000 7 1.6918 1.6918
0.020000 8 0.4605 0.4605
0.020000 9 -0.5272 -0.5272
0.020000 10 -1.0320 -1.0320
0.020000 11 -0.2806 -0.2806
0.020000 12 -0.0683 -0.0683
0.020000 13 -0.0827 -0.0827
0.020000 14 0.0756 0.0756
0.020000 15 0.0153 0.0153
0.020000 16 0.0064 0.0064
0.020000 17 -0.0177 -0.0177
0.020000 18 0.0412 0.0412
0.020000 19 0.1278 0.1278
0.020000 20 -0.0410 -0.0410
0.020000 21 0.0118 0.0118
0.020000 22 -0.0516 -0.0516
0.020000 23 -0.0169 -0.0169
0.020000 24 -0.3330 -0.3330
0.020000 25 -0.1136 -0.1136
0.020000 26 -0.0797 -0.0797
0.020000 27 -0.1136 -0.1136
0.020000 28 0.2438 0.2438
0.020000 29 0.1352 0.1352
0.020000 30 -0.0797 -0.0797
0.020000 31 0.1352 0.1352
0.020000 32 0.0893 0.0893
#! FIELDS time parameter c1
0.000000 0 -0.0023
0.000000 1 0.0023
0.000000 2 0.0008
0.000000 3 -0.0027
0.000000 4 -0.0030
0.000000 5 -0.0010
0.000000 6 0.0126
0.000000 7 0.0021
0.000000 8 0.0006
0.000000 9 -0.0076
0.000000 10 -0.0014
0.000000 11 -0.0004
0.000000 12 -0.1068
0.000000 13 -0.0978
0.000000 14 0.0943
0.000000 15 0.0592
0.000000 16 -0.0011
0.000000 17 -0.0556
0.000000 18 0.0234
0.000000 19 0.1834
0.000000 20 -0.0108
0.000000 21 0.0243
0.000000 22 -0.0845
0.000000 23 -0.0279
0.000000 24 0.0377
0.000000 25 -0.1134
0.000000 26 -0.0379
0.000000 27 0.0123
0.000000 28 0.0956
0.000000 29 -0.0118
0.000000 30 0.0879
0.000000 31 -0.1220
0.000000 32 -0.0879
0.000000 33 -0.1379
0.000000 34 0.1399
0.000000 35 0.1376
0.000000 36 -0.1868
0.000000 37 0.1816
0.000000 38 0.2145
0.000000 39 -0.0037
0.000000 40 0.0112
0.000000 41 -0.1880
0.000000 42 -0.0093
0.000000 43 0.0195
0.000000 44 -0.2515
0.000000 45 0.1999
0.000000 46 -0.2123
0.000000 47 0.2250
0.000000 48 0.0481
0.000000 49 -0.1259
0.000000 50 0.0384
0.000000 51 -0.1440
0.000000 52 0.2683
0.000000 53 -0.1172
0.000000 54 -0.0504
0.000000 55 0.0087
0.000000 56 -0.0429
0.000000 57 0.1463
0.000000 58 -0.1512
0.000000 59 0.1218
0.000000 60 -0.0873
0.000000 61 -0.0686
0.000000 62 0.2131
0.000000 63 0.0814
0.000000 64 0.0863
0.000000 65 -0.2416
0.000000 66 -0.1096
0.000000 67 0.0507
0.000000 68 0.0043
0.000000 69 0.1156
0.000000 70 -0.0684
0.000000 71 0.0242
0.000000 72 -0.9759
0.000000 73 -0.0191
0.000000 74 0.0303
0.000000 75 1.3232
0.000000 76 0.0240
0.000000 77 -0.0463
0.000000 78 -0.6202
0.000000 79 -0.0184
0.000000 80 0.0024
0.000000 81 0.2729
0.000000 82 0.0135
0.000000 83 0.0136
0.000000 84 -0.2793
0.000000 85 -0.2587
0.000000 86 0.1898
0.000000 87 0.4427
0.000000 88 0.3809
0.000000 89 -0.2772
0.000000 90 -0.3711
0.000000 91 -0.1266
0.000000 92 0.0760
0.000000 93 0.2077
0.000000 94 0.0044
0.000000 95 0.0114
0.000000 96 0.6933
0.000000 97 -0.0140
0.000000 98 -0.4462
0.000000 99 -0.0140
0.000000 100 -0.1875
0.000000 101 0.1721
0.000000 102 -0.4462
0.000000 103 0.1721
0.000000 104 -0.5058
0.005000 0 -0.0357
0.005000 1 0.0361
0.005000 2 0.0121
0.005000 3 -0.0497
0.005000 4 -0.0589
0.005000 5 -0.0187
0.005000 6 0.2092
0.005000 7 0.0610
0.005000 8 0.0181
0.005000 9 -0.1238
0.005000 10 -0.0383
0.005000 11 -0.0114
0.005000 12 -0.0925
0.005000 13 -0.0866
0.005000 14 0.0795
0.005000 15 0.0436
0.005000 16 -0.0012
0.005000 17 -0.0413
0.005000 18 0.0315
0.005000 19 0.1598
0.005000 20 -0.0150
0.005000 21 0.0174
0.005000 22 -0.0721
0.005000 23 -0.0232
0.005000 24 0.0415
0.005000 25 -0.1253
0.005000 26 -0.0411
0.005000 27 0.0128
0.005000 28 0.0978
0.005000 29 -0.0114
0.005000 30 0.0953
0.005000 31 -0.1353
0.005000 32 -0.0930
0.005000 33 -0.1495
0.005000 34 0.1628
0.005000 35 0.1455
0.005000 36 -0.1637
0.005000 37 0.1539
0.005000 38 0.2042
0.005000 39 -0.0092
0.005000 40 0.0225
0.005000 41 -0.1675
0.005000 42 -0.0029
0.005000 43 0.0232
0.005000 44 -0.2600
0.005000 45 0.1758
0.005000 46 -0.1997
0.005000 47 0.2233
0.005000 48 0.0603
0.005000 49 -0.1435
0.005000 50 0.0408
0.005000 51 -0.1671
0.005000 52 0.3054
0.005000 53 -0.1170
0.005000 54 -0.0508
0.005000 55 0.0091
0.005000 56 -0.0390
0.005000 57 0.1576
0.005000 58 -0.1711
0.005000 59 0.1151
0.005000 60 -0.1012
0.005000 61 -0.0710
0.005000 62 0.2224
0.005000 63 0.0955
0.005000 64 0.0843
0.005000 65 -0.2424
0.005000 66 -0.1189
0.005000 67 0.0594
0.005000 68 -0.0067
0.005000 69 0.1245
0.005000 70 -0.0727
0.005000 71 0.0267
0.005000 72 -1.2302
0.005000 73 0.0179
0.005000 74 0.1828
0.005000 75 1.6774
0.005000 76 -0.0317
0.005000 77 -0.2673
0.005000 78 -0.7339
0.005000 79 -0.0097
0.005000 80 0.0588
0.005000 81 0.2867
0.005000 82 0.0235
0.005000 83 0.0257
0.005000 84 -0.2659
0.005000 85 -0.2550
0.005000 86 0.1537
0.005000 87 0.4281
0.005000 88 0.3637
0.005000 89 -0.2142
0.005000 90 -0.3759
0.005000 91 -0.1141
0.005000 92 0.0422
0.005000 93 0.2137
0.005000 94 0.0055
0.005000 95 0.0182
0.005000 96 0.7206
0.005000 97 0.0406
0.005000 98 -0.4108
0.005000 99 0.0406
0.005000 100 -0.1644
0.005000 101 0.1748
0.005000 102 -0.4108
0.005000 103 0.1748
0.005000 104 -0.5562
0.010000 0 -0.0878
0.010000 1 0.0941
0.010000 2 0.0293
0.010000 3 -0.1396
0.010000 4 -0.2010
0.010000 5 -0.0619
0.010000 6 0.5550
0.010000 7 0.2748
0.010000 8 0.0840
0.010000 9 -0.3276
0.010000 10 -0.1680
0.010000 11 -0.0513
0.010000 12 -0.0737
0.010000 13 -0.0790
0.010000 14 0.0692
0.010000 15 0.0283
0.010000 16 0.0040
0.010000 17 -0.0286
0.010000 18 0.0321
0.010000 19 0.1328
0.010000 20 -0.0225
0.010000 21 0.0134
0.010000 22 -0.0577
0.010000 23 -0.0182
0.010000 24 0.0392
0.010000 25 -0.1362
0.010000 26 -0.0422
0.010000 27 0.0200
0.010000 28 0.0971
0.010000 29 -0.0148
0.010000 30 0.0947
0.010000 31 -0.1522
0.010000 32 -0.0947
0.010000 33 -0.1540
0.010000 34 0.1914
0.010000 35 0.1516
0.010000 36 -0.1499
0.010000 37 0.1475
0.010000 38 0.1960
0.010000 39 -0.0286
0.010000 40 0.0465
0.010000 41 -0.1645
0.010000 42 0.0153
0.010000 43 0.0061
0.010000 44 -0.2523
0.010000 45 0.1633
0.010000 46 -0.2001
0.010000 47 0.2208
0.010000 48 0.0664
0.010000 49 -0.1581
0.010000 50 0.0474
0.010000 51 -0.1797
0.010000 52 0.3399
0.010000 53 -0.1327
0.010000 54 -0.0480
0.010000 55 0.0176
0.010000 56 -0.0391
0.010000 57 0.1612
0.010000 58 -0.1994
0.010000 59 0.1245
0.010000 60 -0.0725
0.010000 61 -0.0708
0.010000 62 0.2184
0.010000 63 0.0633
0.010000 64 0.0837
0.010000 65 -0.2366
0.010000 66 -0.1075
0.010000 67 0.0513
0.010000 68 -0.0042
0.010000 69 0.1167
0.010000 70 -0.0642
0.010000 71 0.0223
0.010000 72 0.2882
0.010000 73 0.0151
0.010000 74 -0.0540
0.010000 75 -0.1914
0.010000 76 -0.0155
0.010000 77 0.0481
0.010000 78 0.0790
0.010000 79 -0.0143
0.010000 80 0.0262
0.010000 81 -0.1757
0.010000 82 0.0147
0.010000 83 -0.0202
0.010000 84 -0.2260
0.010000 85 -0.2493
0.010000 86 0.1549
0.010000 87 0.3591
0.010000 88 0.3498
0.010000 89 -0.2123
0.010000 90 -0.3374
0.010000 91 -0.1078
0.010000 92 0.0378
0.010000 93 0.2044
0.010000 94 0.0073
0.010000 95 0.0195
0.010000 96 0.3275
0.010000 97 0.1241
0.010000 98 -0.4037
0.010000 99 0.1241
0.010000 100 0.0089
0.010000 101 0.1813
0.010000 102 -0.4037
0.010000 103 0.1813
0.010000 104 -0.3364
0.015000 0 -0.1535
0.015000 1 0.1803
0.015000 2 0.0500
0.015000 3 -0.2381
0.015000 4 -0.5263
0.015000 5 -0.1521
0.015000 6 0.9632
0.015000 7 0.8844
0.015000 8 0.2606
0.015000 9 -0.5716
0.015000 10 -0.5385
0.015000 11 -0.1585
0.015000 12 -0.0624
0.015000 13 -0.0749
0.015000 14 0.0649
0.015000 15 0.0176
0.015000 16 0.0062
0.015000 17 -0.0192
0.015000 18 0.0342
0.015000 19 0.1168
0.015000 20 -0.0307
0.015000 21 0.0107
0.015000 22 -0.0481
0.015000 23 -0.0150
0.015000 24 0.0328
0.015000 25 -0.1462
0.015000 26 -0.0414
0.015000 27 0.0294
0.015000 28 0.0888
0.015000 29 -0.0208
0.015000 30 0.0855
0.015000 31 -0.1693
0.015000 32 -0.0921
0.015000 33 -0.1477
0.015000 34 0.2267
0.015000 35 0.1543
0.015000 36 -0.1412
0.015000 37 0.1563
0.015000 38 0.1875
0.015000 39 -0.0493
0.015000 40 0.0707
0.015000 41 -0.1724
0.015000 42 0.0328
0.015000 43 -0.0229
0.015000 44 -0.2415
0.015000 45 0.1577
0.015000 46 -0.2041
0.015000 47 0.2264
0.015000 48 0.0653
0.015000 49 -0.1604
0.015000 50 0.0531
0.015000 51 -0.1803
0.015000 52 0.3532
0.015000 53 -0.1526
0.015000 54 -0.0428
0.015000 55 0.0255
0.015000 56 -0.0402
0.015000 57 0.1578
0.015000 58 -0.2183
0.015000 59 0.1398
0.015000 60 -0.0302
0.015000 61 -0.0650
0.015000 62 0.1977
0.015000 63 0.0179
0.015000 64 0.0801
0.015000 65 -0.2225
0.015000 66 -0.0904
0.015000 67 0.0344
0.015000 68 0.0104
0.015000 69 0.1028
0.015000 70 -0.0494
0.015000 71 0.0144
0.015000 72 0.2761
0.015000 73 0.0238
0.015000 74 -0.0571
0.015000 75 -0.1910
0.015000 76 -0.0225
0.015000 77 0.0519
0.015000 78 0.0731
0.015000 79 -0.0147
0.015000 80 0.0284
0.015000 81 -0.1582
0.015000 82 0.0134
0.015000 83 -0.0232
0.015000 84 -0.1886
0.015000 85 -0.2341
0.015000 86 0.1574
0.015000 87 0.2953
0.015000 88 0.3230
0.015000 89 -0.2125
0.015000 90 -0.2987
0.015000 91 -0.0966
0.015000 92 0.0352
0.015000 93 0.1920
0.015000 94 0.0076
0.015000 95 0.0199
0.015000 96 0.0805
0.015000 97 0.1377
0.015000 98 -0.4185
0.015000 99 0.1377
0.015000 100 0.2115
0.015000 101 0.1624
0.015000 102 -0.4185
0.015000 103 0.1624
0.015000 104 -0.2920
0.020000 0 -0.2027
0.020000 1 0.2564
0.020000 2 0.0632
0.020000 3 -0.1626
0.020000 4 -0.9163
0.020000 5 -0.2431
0.020000 6 0.8925
0.020000 7 1.6918
0.020000 8 0.4605
0.020000 9 -0.5272
0.020000 10 -1.0320
0.020000 11 -0.2806
0.020000 12 -0.0683
0.020000 13 -0.0827
0.020000 14 0.0756
0.020000 15 0.0153
0.020000 16 0.0064
0.020000 17 -0.0177
0.020000 18 0.0412
0.020000 19 0.1278
0.020000 20 -0.0410
0.020000 21 0.0118
0.020000 22 -0.0516
0.020000 23 -0.0169
0.020000 24 0.0325
0.020000 25 -0.1489
0.020000 26 -0.0383
0.020000 27 0.0296
0.020000 28 0.0777
0.020000 29 -0.0248
0.020000 30 0.0807
0.020000 31 -0.1714
0.020000 32 -0.0858
0.020000 33 -0.1429
0.020000 34 0.2426
0.020000 35 0.1489
0.020000 36 -0.1241
0.020000 37 0.1558
0.020000 38 0.1741
0.020000 39 -0.0543
0.020000 40 0.0705
0.020000 41 -0.1847
0.020000 42 0.0351
0.020000 43 -0.0425
0.020000 44 -0.2183
0.020000 45 0.1433
0.020000 46 -0.1839
0.020000 47 0.2288
0.020000 48 0.0562
0.020000 49 -0.1493
0.020000 50 0.0525
0.020000 51 -0.1626
0.020000 52 0.3303
0.020000 53 -0.1629
0.020000 54 -0.0384
0.020000 55 0.0320
0.020000 56 -0.0434
0.020000 57 0.1448
0.020000 58 -0.2130
0.020000 59 0.1538
0.020000 60 -0.0027
0.020000 61 -0.0548
0.020000 62 0.1651
0.020000 63 -0.0126
0.020000 64 0.0708
0.020000 65 -0.1933
0.020000 66 -0.0731
0.020000 67 0.0237
0.020000 68 0.0207
0.020000 69 0.0884
0.020000 70 -0.0397
0.020000 71 0.0076
0.020000 72 0.2868
0.020000 73 0.0276
0.020000 74 -0.0545
0.020000 75 -0.2066
0.020000 76 -0.0254
0.020000 77 0.0507
0.020000 78 0.0782
0.020000 79 -0.0140
0.020000 80 0.0296
0.020000 81 -0.1585
0.020000 82 0.0118
0.020000 83 -0.0258
0.020000 84 -0.1759
0.020000 85 -0.2245
0.020000 86 0.1480
0.020000 87 0.2912
0.020000 88 0.3104
0.020000 89 -0.1981
0.020000 90 -0.3037
0.020000 91 -0.0940
0.020000 92 0.0306
0.020000 93 0.1884
0.020000 94 0.0081
0.020000 95 0.0195
0.020000 96 -0.0480
0.020000 97 0.0463
0.020000 98 -0.4386
0.020000 99 0.0463
0.020000 100 0.2798
0.020000 101 0.1279
0.020000 102 -0.4386
0.020000 103 0.1279
0.020000 104 -0.2318
regtest/multicolvar/rt25/forces.reference 0 → 100644
+ 550
− 0
View file @ 1d010c7e
This diff is collapsed.
regtest/multicolvar/rt25/plumed.dat
+ 16
− 3
View file @ 1d010c7e
ALPHABETA ATOMS1=1,3,6,10 ATOMS2=2,4,7,9 REFERENCE=1 LABEL=c1
ALPHABETA ATOMS1=1,3,6,10 ATOMS2=2,4,7,9 REFERENCE=1 NUMERICAL_DERIVATIVES LABEL=c1num
DUMPDERIVATIVES ARG=c1.*,c1num.* STRIDE=1 FILE=derivatives FMT=%8.4f
ALPHABETA ...
ATOMS1=1,3,6,10
ATOMS2=2,4,7,9
ATOMS3=3,5,6,7
ATOMS4=2,1,3,4
ATOMS5=12,14,17,19
ATOMS6=22,24,27,29
ATOMS7=21,20,5,9
ATOMS8=2,4,17,9
REFERENCE=1
LABEL=c1
...
DUMPDERIVATIVES ARG=c1.* STRIDE=1 FILE=derivatives FMT=%8.4f
RESTRAINT ARG=c1 AT=-2 KAPPA=0 SLOPE=1
regtest/secondarystructure/rt32/forces.reference 0 → 100644
+ 1608
− 0
View file @ 1d010c7e
This diff is collapsed.
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment