Skip to content
Snippets Groups Projects
Commit 47857e3f authored by Omar Valsson's avatar Omar Valsson
Browse files

Regtest for Legendre scaled

parent f9da4e27
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
Showing
with 2424 additions and 0 deletions
regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile 0 → 100644
+ 1
− 0
View file @ 47857e3f
include ../../scripts/test.make
regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference 0 → 100644
+ 106
− 0
View file @ 47857e3f
#! FIELDS phi2 ves1.bias der_phi2
#! SET min_phi2 -pi
#! SET max_phi2 pi
#! SET nbins_phi2 101
#! SET periodic_phi2 false
-3.141592654 -9.695634873 -143.876631181
-3.078760801 -2.763908175 -80.248724746
-3.015928947 0.781068521 -35.376009797
-2.953097094 1.992955022 -5.390156079
-2.890265241 1.701049733 12.993512501
-2.827433388 0.544878708 22.541402115
-2.764601535 -0.995153331 25.561668570
-2.701769682 -2.570722667 23.959179684
-2.638937829 -3.941848548 19.285716871
-2.576105976 -4.956167357 12.785701486
-2.513274123 -5.530946477 5.437720791
-2.450442270 -5.637582297 -2.007882101
-2.387610417 -5.288343092 -8.995100239
-2.324778564 -4.525133146 -15.131792864
-2.261946711 -3.410069494 -20.162419446
-2.199114858 -2.017677089 -23.943753459
-2.136283004 -0.428521939 -26.423361168
-2.073451151 1.275884994 -27.620640092
-2.010619298 3.017067766 -27.610220941
-1.947787445 4.722591864 -26.507545869
-1.884955592 6.328228147 -24.456444621
-1.822123739 7.779394476 -21.618538827
-1.759291886 9.031984785 -18.164313061
-1.696460033 10.052685454 -14.265699571
-1.633628180 10.818869512 -10.090031579
-1.570796327 11.318150292 -5.795227962
-1.507964474 11.547667806 -1.526079751
-1.445132621 11.513173188 2.588483609
-1.382300768 11.227969137 6.437263014
-1.319468915 10.711757273 9.927901118
-1.256637061 9.989436798 12.987337197
-1.193805208 9.089892733 15.561699435
-1.130973355 8.044806273 17.615722152
-1.068141502 6.887514563 19.131769077
-1.005309649 5.651942225 20.108537643
-0.942477796 4.371622504 20.559513284
-0.879645943 3.078821719 20.511236954
-0.816814090 1.803776908 20.001443443
-0.753982237 0.574053131 19.077122717
-0.691150384 -0.585976244 17.792551227
-0.628318531 -1.655525730 16.207335135
-0.565486678 -2.617672311 14.384502554
-0.502654825 -3.459512576 12.388677225
-0.439822972 -4.172208393 10.284361608
-0.376991118 -4.750928784 8.134353061
-0.314159265 -5.194696982 5.998312718
-0.251327412 -5.506152790 3.931502730
-0.188495559 -5.691241215 1.983703866
-0.125663706 -5.758838977 0.198321904
-0.062831853 -5.720330956 -1.388312076
0.000000000 -5.589148819 -2.747445534
0.062831853 -5.380284127 -3.858213473
0.125663706 -5.109788056 -4.707756362
0.188495559 -4.794269548 -5.291153362
0.251327412 -4.450403240 -5.611179607
0.314159265 -4.094457888 -5.677898533
0.376991118 -3.741855252 -5.508102226
0.439822972 -3.406768537 -5.124614638
0.502654825 -3.101768494 -4.555474129
0.565486678 -2.837524211 -3.833013275
0.628318531 -2.622564442 -2.992855131
0.691150384 -2.463104113 -2.072846225
0.753982237 -2.362939288 -1.111947464
0.816814090 -2.323412587 -0.149104798
0.879645943 -2.343449607 0.777877945
0.942477796 -2.419665501 1.633441363
1.005309649 -2.546539442 2.385325060
1.068141502 -2.716653248 3.005551703
1.130973355 -2.920989033 3.471318005
1.193805208 -3.149279332 3.765770485
1.256637061 -3.390401787 3.878644490
1.319468915 -3.632809138 3.806745775
1.382300768 -3.864984014 3.554254889
1.445132621 -4.075906786 3.132835848
1.507964474 -4.255523656 2.561531910
1.570796327 -4.395201081 1.866432816
1.633628180 -4.488151758 1.080099654
1.696460033 -4.529816527 0.240735362
1.759291886 -4.518185907 -0.608908907
1.822123739 -4.454044415 -1.422899114
1.884955592 -4.341120423 -2.153760328
1.947787445 -4.186124089 -2.754397749
2.010619298 -3.998655824 -3.180296191
2.073451151 -3.790967903 -3.391994418
2.136283004 -3.577562139 -3.357827482
2.199114858 -3.374607100 -3.056926751
2.261946711 -3.199159077 -2.482463709
2.324778564 -3.068172049 -1.645119770
2.387610417 -2.997283073 -0.576760378
2.450442270 -2.999361090 0.665712569
2.513274123 -3.082808846 1.996360278
2.576105976 -3.249609714 3.296093502
2.638937829 -3.493113518 4.408485505
2.701769682 -3.795558134 5.135556153
2.764601535 -4.125326571 5.233576852
2.827433388 -4.433942553 4.408951390
2.890265241 -4.652811240 2.314233232
2.953097094 -4.689715719 -1.455654451
3.015928947 -4.425084229 -7.366923892
3.078760801 -3.708047826 -15.950074743
3.141592654 -2.352313282 0.000000000
regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference 0 → 100644
+ 231
− 0
View file @ 47857e3f
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 0.000000
#! SET iteration 0
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.000000 0.000000 0
1 0.000000 0.000000 1
2 0.000000 0.000000 2
3 0.000000 0.000000 3
4 0.000000 0.000000 4
5 0.000000 0.000000 5
6 0.000000 0.000000 6
7 0.000000 0.000000 7
8 0.000000 0.000000 8
9 0.000000 0.000000 9
10 0.000000 0.000000 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 2.000000
#! SET iteration 1
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -0.292893 -0.292893 0
1 -0.525787 -0.525787 1
2 -0.351125 -0.351125 2
3 0.828283 0.828283 3
4 -0.353448 -0.353448 4
5 -0.521257 -0.521257 5
6 0.789277 0.789277 6
7 -0.158744 -0.158744 7
8 -0.644829 -0.644829 8
9 0.698503 0.698503 9
10 0.028687 0.028687 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 4.000000
#! SET iteration 2
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -0.439340 -0.585786 0
1 -0.792749 -1.059711 1
2 -0.507615 -0.664104 2
3 1.236590 1.644897 3
4 -0.557166 -0.760884 4
5 -0.749325 -0.977392 5
6 1.192885 1.596493 6
7 -0.290349 -0.421953 7
8 -0.931763 -1.218696 8
9 1.081302 1.464101 9
10 -0.030418 -0.089523 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 6.000000
#! SET iteration 3
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -0.585786 -0.878680 0
1 -1.045127 -1.549883 1
2 -0.682616 -1.032619 2
3 1.638614 2.442662 3
4 -0.720309 -1.046594 4
5 -1.011653 -1.536311 5
6 1.574762 2.338518 6
7 -0.353298 -0.479196 7
8 -1.257144 -1.907907 8
9 1.415205 2.083011 9
10 0.003520 0.071397 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 8.000000
#! SET iteration 4
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -0.732233 -1.171573 0
1 -1.330163 -2.185271 1
2 -0.789298 -1.109344 2
3 2.020267 3.165225 3
4 -0.976224 -1.743972 4
5 -1.129459 -1.482876 5
6 1.923087 2.968061 6
7 -0.564571 -1.198390 7
8 -1.372417 -1.718236 8
9 1.708161 2.587027 9
10 -0.155676 -0.633266 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 10.000000
#! SET iteration 5
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -0.878680 -1.464466 0
1 -1.623753 -2.798115 1
2 -0.850037 -1.092991 2
3 2.343773 3.637798 3
4 -1.211604 -2.153121 4
5 -1.158470 -1.274513 5
6 2.118632 2.900813 6
7 -0.686806 -1.175746 7
8 -1.415002 -1.585341 8
9 1.790615 2.120433 9
10 -0.147224 -0.113416 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 12.000000
#! SET iteration 6
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -1.025126 -1.757359 0
1 -1.912216 -3.354531 1
2 -0.921691 -1.279964 2
3 2.681598 4.370721 3
4 -1.452223 -2.655322 4
5 -1.209515 -1.464741 5
6 2.360332 3.568829 6
7 -0.839656 -1.603909 7
8 -1.470222 -1.746323 8
9 1.939075 2.681377 9
10 -0.204133 -0.488679 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 14.000000
#! SET iteration 7
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -1.171573 -2.050253 0
1 -2.226247 -4.110430 1
2 -0.880460 -0.633070 2
3 2.758439 3.219490 3
4 -1.516978 -1.905508 4
5 -1.339382 -2.118581 5
6 2.621583 4.189094 6
7 -0.974304 -1.782191 7
8 -1.570203 -2.170090 8
9 2.150213 3.417041 9
10 -0.330495 -1.088667 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 16.000000
#! SET iteration 8
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -1.318019 -2.343146 0
1 -2.549147 -4.809448 1
2 -0.815800 -0.363179 2
3 2.831141 3.340053 3
4 -1.610072 -2.261723 4
5 -1.390981 -1.752179 5
6 2.724934 3.448388 6
7 -1.022203 -1.357498 7
8 -1.699348 -2.603362 8
9 2.328856 3.579357 9
10 -0.388774 -0.796729 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 18.000000
#! SET iteration 9
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -1.464466 -2.636039 0
1 -2.859151 -5.339186 1
2 -0.788219 -0.567571 2
3 2.969667 4.077876 3
4 -1.738899 -2.769515 4
5 -1.455395 -1.970704 5
6 2.884917 4.164779 6
7 -1.110928 -1.820728 7
8 -1.821456 -2.798324 8
9 2.542869 4.254970 9
10 -0.478808 -1.199076 10
#!-------------------
#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index
#! SET time 20.000000
#! SET iteration 10
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 -1.610913 -2.928932 0
1 -3.152772 -5.795358 1
2 -0.797944 -0.885472 2
3 3.154623 4.819228 3
4 -1.872403 -3.073938 4
5 -1.551125 -2.412696 5
6 3.081656 4.852311 6
7 -1.193964 -1.941280 7
8 -1.969951 -3.306403 8
9 2.770339 4.817566 9
10 -0.544576 -1.136489 10
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference 0 → 100644
+ 24
− 0
View file @ 47857e3f
#! FIELDS time phi ves1.bias
#! SET min_phi -pi
#! SET max_phi pi
0.000000 -1.238 0.000
1.000000 -1.484 0.000
2.000000 -1.324 0.000
3.000000 -1.334 2.898
4.000000 -1.461 2.870
5.000000 -1.220 4.000
6.000000 -1.388 4.395
7.000000 -1.548 5.429
8.000000 -1.843 2.658
9.000000 -2.242 -2.722
10.000000 -1.148 5.658
11.000000 -1.758 5.700
12.000000 -1.319 7.508
13.000000 -2.991 -0.479
14.000000 -1.411 8.705
15.000000 -2.599 -4.372
16.000000 -1.461 9.510
17.000000 -1.379 9.787
18.000000 -1.677 8.873
19.000000 -1.524 10.702
20.000000 -1.200 8.587
regtest/ves/rt-le-1d-legendre-scaled-welltempered/config 0 → 100644
+ 3
− 0
View file @ 47857e3f
plumed_modules=ves
type=driver
arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f "
regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference 0 → 100644
+ 106
− 0
View file @ 47857e3f
#! FIELDS phi2 ves1.fes
#! SET min_phi2 -pi
#! SET max_phi2 pi
#! SET nbins_phi2 101
#! SET periodic_phi2 false
-3.141592654 23.409210496
-3.078760801 15.789884780
-3.015928947 11.894539193
-2.953097094 10.564427375
-2.890265241 10.887518693
-2.827433388 12.160472158
-2.764601535 13.854938123
-2.701769682 15.587828182
-2.638937829 17.095214511
-2.576105976 18.209539974
-2.513274123 18.839839628
-2.450442270 18.954692879
-2.387610417 18.567643399
-2.324778564 17.724841098
-2.261946711 16.494676945
-2.199114858 14.959197213
-2.136283004 13.207098890
-2.073451151 11.328122467
-2.010619298 9.408672192
-1.947787445 7.528507067
-1.884955592 5.758358525
-1.822123739 4.158342689
-1.759291886 2.777046569
-1.696460033 1.651178401
-1.633628180 0.805682609
-1.570796327 0.254229625
-1.507964474 0.000000000
-1.445132621 0.036690926
-1.382300768 0.349681465
-1.319468915 0.917300457
-1.256637061 1.712148260
-1.193805208 2.702430238
-1.130973355 3.853266122
-1.068141502 5.127945242
-1.005309649 6.489102994
-0.942477796 7.899798871
-0.879645943 9.324480974
-0.816814090 10.729826075
-0.753982237 12.085448101
-0.691150384 13.364471342
-0.628318531 14.543967741
-0.565486678 15.605260382
-0.502654825 16.534097668
-0.439822972 17.320704791
-0.376991118 17.959720869
-0.314159265 18.450031630
-0.251327412 18.794508744
-0.188495559 18.999667863
-0.125663706 19.075258129
-0.062831853 19.033796395
0.000000000 18.890059645
0.062831853 18.660549128
0.125663706 18.362939569
0.188495559 18.015526472
0.251327412 17.636683995
0.314159265 17.244345220
0.376991118 16.855515802
0.439822972 16.485831008
0.502654825 16.149165120
0.565486678 15.857300933
0.628318531 15.619665848
0.691150384 15.443139652
0.753982237 15.331937684
0.816814090 15.287571574
0.879645943 15.308888210
0.942477796 15.392186046
1.005309649 15.531406268
1.068141502 15.718394770
1.130973355 15.943229300
1.193805208 16.194604610
1.256637061 16.460266902
1.319468915 16.727487434
1.382300768 16.983563691
1.445132621 17.216335251
1.507964474 17.414700181
1.570796327 17.569116693
1.633628180 17.672073729
1.696460033 17.718513257
1.759291886 17.706186274
1.822123739 17.635923920
1.884955592 17.511804628
1.947787445 17.341197981
2.010619298 17.134665867
2.073451151 16.905701617
2.136283004 16.670288178
2.199114858 16.446256933
2.261946711 16.252429558
2.324778564 16.107526433
2.387610417 16.028826388
2.450442270 16.030564225
2.513274123 16.122054351
2.576105976 16.305531079
2.638937829 16.573698662
2.701769682 16.906987054
2.764601535 17.270512529
2.827433388 17.610745939
2.890265241 17.851895281
2.953097094 17.892013617
3.015928947 17.598848084
3.078760801 16.805450904
3.141592654 15.305578844
regtest/ves/rt-le-1d-legendre-scaled-welltempered/forces.reference 0 → 100644
+ 504
− 0
View file @ 47857e3f
22
0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
0.157480 0.551402 -0.708882
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 1.884777 -4.899477 5.337688
X 0.000000 0.000000 0.000000
X -4.119208 8.887508 -6.811268
X 0.000000 0.000000 0.000000
X 5.353438 -7.762504 -1.249086
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -3.119007 3.774474 2.722666
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-0.299503 -0.931195 1.230698
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -3.314193 7.082122 -7.638748
X 0.000000 0.000000 0.000000
X 6.111022 -12.201135 9.491016
X 0.000000 0.000000 0.000000
X -6.648488 10.672960 3.609598
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 3.851658 -5.553948 -5.461866
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
1.095385 2.602046 -3.697431
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 13.518720 -26.163176 23.524193
X 0.000000 0.000000 0.000000
X -28.746790 49.730614 -29.949622
X 0.000000 0.000000 0.000000
X 31.918164 -42.952746 -8.444575
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -16.690094 19.385309 14.870004
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
0.076097 0.343648 -0.419745
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.886585 -2.681887 2.552132
X 0.000000 0.000000 0.000000
X -1.720911 4.497996 -3.145272
X 0.000000 0.000000 0.000000
X 2.208393 -3.752381 -1.125376
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -1.374067 1.936273 1.718516
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-0.960547 -4.040921 5.001469
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -12.599277 28.969711 -32.495568
X 0.000000 0.000000 0.000000
X 22.536918 -49.640993 37.275100
X 0.000000 0.000000 0.000000
X -22.569770 43.768295 19.573267
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 12.632129 -23.097014 -24.352800
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-1.532704 -10.945256 12.477959
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -26.611600 63.784023 -91.548094
X 0.000000 0.000000 0.000000
X 46.021823 -113.819393 113.544712
X 0.000000 0.000000 0.000000
X -36.718821 101.785637 49.326963
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 17.308598 -51.750267 -71.323581
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
0.800745 -9.065550 8.264804
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -51.828048 49.207320 -90.671243
X 0.000000 0.000000 0.000000
X 70.271529 -90.668783 104.974484
X 0.000000 0.000000 0.000000
X 1.582081 76.690021 61.411868
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -20.025562 -35.228558 -75.715109
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
1.048762 6.470044 -7.518806
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 34.652788 -72.450778 29.957213
X 0.000000 0.000000 0.000000
X -59.945332 129.447057 -27.540742
X 0.000000 0.000000 0.000000
X 40.539419 -98.666283 -47.010738
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -15.246875 41.670004 44.594267
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
2.465570 -9.830344 7.364774
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -53.661576 95.082429 -48.502824
X 0.000000 0.000000 0.000000
X 70.329142 -157.976048 37.003198
X 0.000000 0.000000 0.000000
X 7.108745 96.648244 93.416066
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -23.776311 -33.754625 -81.916440
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-2.350535 1.824793 0.525743
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 16.069775 -41.080587 -7.503791
X 0.000000 0.000000 0.000000
X -16.819164 64.893222 22.112169
X 0.000000 0.000000 0.000000
X -17.502574 -35.514912 -44.088374
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 18.251963 11.702277 29.479996
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
1.016167 -1.440640 0.424473
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -89.759622 58.903719 -79.088898
X 0.000000 0.000000 0.000000
X 105.799117 -75.226089 90.827337
X 0.000000 0.000000 0.000000
X 55.244532 -15.775107 57.135504
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -71.284027 32.097476 -68.873944
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-0.351418 0.570170 -0.218753
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 5.414509 -19.832565 -0.515427
X 0.000000 0.000000 0.000000
X -5.985847 30.776250 8.213820
X 0.000000 0.000000 0.000000
X -3.395820 -14.255688 -22.730722
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 3.967158 3.312003 15.032329
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-1.780498 1.695434 0.085064
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 53.242337 -75.214425 40.305193
X 0.000000 0.000000 0.000000
X -63.777580 104.232834 -41.649061
X 0.000000 0.000000 0.000000
X -33.361319 -5.743657 -50.059391
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 43.896562 -23.274752 51.403259
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-0.032705 0.241544 -0.208840
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.826678 -4.878605 0.715649
X 0.000000 0.000000 0.000000
X -0.956018 7.426571 0.362158
X 0.000000 0.000000 0.000000
X -0.487964 -3.630622 -4.762641
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.617304 1.082657 3.684833
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-0.940771 -0.386914 1.327684
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 13.235944 -42.397132 -10.373398
X 0.000000 0.000000 0.000000
X -14.797848 63.501954 33.066519
X 0.000000 0.000000 0.000000
X -8.103401 -22.953633 -58.862860
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 9.665306 1.848812 36.169738
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
1.421407 -0.807480 -0.613927
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -26.206371 105.698331 -2.555697
X 0.000000 0.000000 0.000000
X 31.457557 -161.796182 -25.739717
X 0.000000 0.000000 0.000000
X 17.749893 54.813997 106.014933
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -23.001079 1.283853 -77.719518
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
0.432211 0.101499 -0.533710
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -4.714760 23.039071 3.211414
X 0.000000 0.000000 0.000000
X 4.061671 -34.341657 -11.566471
X 0.000000 0.000000 0.000000
X 7.737791 11.343361 24.573419
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -7.084702 -0.040775 -16.218362
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
22
-1.626387 -3.380423 5.006810
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 16.751922 -123.653812 -50.151718
X 0.000000 0.000000 0.000000
X -15.939712 195.244342 112.675714
X 0.000000 0.000000 0.000000
X -28.236003 -75.926085 -153.527243
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 27.423793 4.335555 91.003247
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference 0 → 100644
+ 210
− 0
View file @ 47857e3f
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 2.000000
#! SET iteration 1
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.525787 1
2 0.351125 2
3 -0.828283 3
4 0.353448 4
5 0.521257 5
6 -0.789277 6
7 0.158744 7
8 0.644829 8
9 -0.698503 9
10 -0.028687 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 4.000000
#! SET iteration 2
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.533925 1
2 0.312980 2
3 -0.816615 3
4 0.407436 4
5 0.456136 5
6 -0.807216 6
7 0.263209 7
8 0.573866 8
9 -0.765598 9
10 0.118210 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 6.000000
#! SET iteration 3
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.490287 1
2 0.368688 2
3 -0.797781 3
4 0.286615 4
5 0.559703 5
6 -0.742599 6
7 0.059013 7
8 0.690263 8
9 -0.621993 9
10 -0.159465 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 8.000000
#! SET iteration 4
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.636057 1
2 0.078749 2
3 -0.723746 3
4 0.699487 4
5 -0.038780 5
6 -0.637207 6
7 0.720439 7
8 -0.148824 8
9 -0.525136 9
10 0.704087 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 10.000000
#! SET iteration 5
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.628440 1
2 0.009145 2
3 -0.500710 3
4 0.452066 4
5 -0.114510 5
6 -0.051305 6
7 -0.003267 7
8 -0.036698 8
9 0.329391 9
10 -0.519156 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 12.000000
#! SET iteration 6
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.559870 1
2 0.189543 2
3 -0.733778 3
4 0.522837 4
5 0.195776 5
6 -0.669627 6
7 0.455943 7
8 0.178436 8
9 -0.561980 9
10 0.371823 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 14.000000
#! SET iteration 7
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.810739 1
2 -0.546583 2
3 0.330761 3
4 -0.424533 4
5 0.659538 5
6 -0.630820 6
7 0.181117 7
8 0.425211 8
9 -0.735869 9
10 0.625341 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 16.000000
#! SET iteration 8
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.736230 1
2 -0.300496 2
3 -0.182986 3
4 0.357623 4
5 -0.252738 5
6 0.171620 6
7 -0.283163 7
8 0.433281 8
9 -0.288876 9
10 -0.211460 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 18.000000
#! SET iteration 9
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.532795 1
2 0.202220 2
3 -0.737949 3
4 0.514688 4
5 0.226495 5
6 -0.716856 6
7 0.473057 7
8 0.239315 8
9 -0.676541 9
10 0.425690 10
#!-------------------
#! FIELDS idx_phi2 ves1.gradient index
#! SET time 20.000000
#! SET iteration 10
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 0.292893 0
1 0.460148 1
2 0.316904 2
3 -0.741381 3
4 0.320579 4
5 0.450251 5
6 -0.690447 6
7 0.154251 7
8 0.530856 8
9 -0.588565 9
10 0.003121 10
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference 0 → 100644
+ 220
− 0
View file @ 47857e3f
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 2.000000
#! SET iteration 1
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.000633 1
2 0.001796 2
3 0.000015 3
4 0.006225 4
5 0.006509 5
6 0.000935 6
7 0.019203 7
8 0.009940 8
9 0.006247 9
10 0.038055 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 4.000000
#! SET iteration 2
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.000247 1
2 0.000733 2
3 0.000000 3
4 0.002380 4
5 0.002854 5
6 0.000180 6
7 0.007484 7
8 0.004928 8
9 0.001531 9
10 0.015625 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 6.000000
#! SET iteration 3
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.000430 1
2 0.001112 2
3 0.000042 3
4 0.004447 4
5 0.003437 5
6 0.001423 6
7 0.013449 7
8 0.003667 8
9 0.008056 9
10 0.024610 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 8.000000
#! SET iteration 4
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.001324 1
2 0.005783 2
3 0.001470 3
4 0.006466 4
5 0.027932 5
6 0.010035 6
7 0.009890 7
8 0.062768 8
9 0.031626 9
10 0.008469 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 10.000000
#! SET iteration 5
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.018238 1
2 0.079669 2
3 0.024575 3
4 0.055900 4
5 0.265561 5
6 0.113451 6
7 0.030571 7
8 0.278171 8
9 0.156114 9
10 0.001453 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 12.000000
#! SET iteration 6
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.002941 1
2 0.010578 2
3 0.000661 3
4 0.021917 4
5 0.047810 5
6 0.002059 6
7 0.056817 7
8 0.102463 8
9 0.003140 9
10 0.101758 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 14.000000
#! SET iteration 7
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.038023 1
2 0.279984 2
3 0.485737 3
4 0.270369 4
5 0.022329 5
6 0.008734 6
7 0.003708 7
8 0.005231 8
9 0.000276 9
10 0.089098 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 16.000000
#! SET iteration 8
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.019750 1
2 0.123710 2
3 0.135391 3
4 0.003622 4
5 0.145873 5
6 0.363051 6
7 0.175186 7
8 0.000013 8
9 0.099903 9
10 0.106147 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 18.000000
#! SET iteration 9
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.001353 1
2 0.004800 2
3 0.000248 3
4 0.010582 4
5 0.022065 5
6 0.000644 6
7 0.029309 7
8 0.049062 8
9 0.000742 9
10 0.057220 10
#!-------------------
#! FIELDS idx_phi2 ves1.hessian index
#! SET time 20.000000
#! SET iteration 10
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
#! SET diagonal_matrix 1
0 0.000000 0
1 0.001603 1
2 0.004519 2
3 0.000026 3
4 0.015677 4
5 0.016027 5
6 0.002278 6
7 0.047477 7
8 0.023317 8
9 0.015168 9
10 0.091228 10
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat 0 → 100644
+ 51
− 0
View file @ 47857e3f
# vim:ft=plumed
phi: TORSION ATOMS=5,7,9,15 NOPBC
phi2: COMBINE ARG=phi PERIODIC=NO
bf1: BF_LEGENDRE ORDER=10 MINIMUM=-pi MAXIMUM=pi SCALED
td1: TD_WELLTEMPERED BIASFACTOR=10
VES_LINEAR_EXPANSION ...
ARG=phi2
BASIS_FUNCTIONS=bf1
LABEL=ves1
TEMP=300.0
GRID_BINS=100
TARGET_DISTRIBUTION=td1
... VES_LINEAR_EXPANSION
# NOTE: These parameters do not reflect parameters used in real simulations!
# This is only for testing!
#
OPT_AVERAGED_SGD ...
BIAS=ves1
STRIDE=1000
LABEL=o1
STEPSIZE=1.0
COEFFS_FILE=coeffs.data
COEFFS_OUTPUT=1
COEFFS_FMT=%12.6f
GRADIENT_FILE=gradient.data
GRADIENT_OUTPUT=1
GRADIENT_FMT=%12.6f
HESSIAN_FILE=hessian.data
HESSIAN_OUTPUT=1
HESSIAN_FMT=%12.6f
FES_OUTPUT=10
BIAS_OUTPUT=10
TARGETDIST_STRIDE=1
TARGETDIST_OUTPUT=10
TARGETDIST_AVERAGES_OUTPUT=1
TARGETDIST_AVERAGES_FMT=%12.6f
... OPT_AVERAGED_SGD
PRINT ...
STRIDE=500
ARG=phi,ves1.bias
FILE=colvar.data FMT=%6.3f
... PRINT
ENDPLUMED
regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference 0 → 100644
+ 231
− 0
View file @ 47857e3f
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 0.000000
#! SET iteration 0
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 0.000000 1
2 0.000158 2
3 0.000000 3
4 0.000707 4
5 0.000000 5
6 0.001784 6
7 0.000000 7
8 0.003494 8
9 0.000000 9
10 0.005922 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 2.000000
#! SET iteration 1
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 0.000000 1
2 0.000158 2
3 0.000000 3
4 0.000707 4
5 0.000000 5
6 0.001784 6
7 0.000000 7
8 0.003494 8
9 0.000000 9
10 0.005922 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 4.000000
#! SET iteration 2
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.010957 1
2 -0.007183 2
3 0.017448 3
4 -0.006746 4
5 -0.010513 5
6 0.017972 6
7 -0.002933 7
8 -0.009944 8
9 0.014832 9
10 0.006142 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 6.000000
#! SET iteration 3
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.018174 1
2 -0.011409 2
3 0.028417 3
4 -0.012087 4
5 -0.016475 5
6 0.028371 6
7 -0.005966 7
8 -0.017545 8
9 0.024699 9
10 0.004694 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 8.000000
#! SET iteration 4
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.024920 1
2 -0.015816 2
3 0.038892 3
4 -0.016433 4
5 -0.022869 5
6 0.038021 6
7 -0.007641 7
8 -0.025419 8
9 0.033180 9
10 0.005091 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 10.000000
#! SET iteration 5
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.032483 1
2 -0.018824 2
3 0.049009 3
4 -0.022883 4
5 -0.026357 5
6 0.047077 6
7 -0.012601 7
8 -0.029092 8
9 0.040854 9
10 0.001335 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 12.000000
#! SET iteration 6
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.039826 1
2 -0.020793 2
3 0.057620 3
4 -0.028818 4
5 -0.027811 5
6 0.052942 6
7 -0.016068 7
8 -0.030677 8
9 0.044089 9
10 0.000580 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 14.000000
#! SET iteration 7
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.047374 1
2 -0.022909 2
3 0.066673 3
4 -0.035093 4
5 -0.029526 5
6 0.059632 6
7 -0.020197 7
8 -0.032382 8
9 0.048405 9
10 -0.001366 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 16.000000
#! SET iteration 8
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.055220 1
2 -0.022762 2
3 0.070536 3
4 -0.037956 4
5 -0.032566 5
6 0.066374 6
7 -0.023836 7
8 -0.035039 8
9 0.053964 9
10 -0.004843 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 18.000000
#! SET iteration 9
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.062946 1
2 -0.021857 2
3 0.073433 3
4 -0.040655 4
5 -0.034317 5
6 0.070015 6
7 -0.025644 7
8 -0.038225 8
9 0.058821 9
10 -0.007109 10
#!-------------------
#! FIELDS idx_phi2 ves1.targetdist_averages index
#! SET time 20.000000
#! SET iteration 10
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
0 1.000000 0
1 -0.070771 1
2 -0.021659 2
3 0.077894 3
4 -0.044311 4
5 -0.036274 5
6 0.074775 6
7 -0.028279 7
8 -0.041415 8
9 0.064562 9
10 -0.010045 10
#!-------------------
regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference 0 → 100644
+ 106
− 0
View file @ 47857e3f
#! FIELDS phi2 targetdist
#! SET min_phi2 -pi
#! SET max_phi2 pi
#! SET nbins_phi2 101
#! SET periodic_phi2 false
-3.141592654 0.106233715
-3.078760801 0.144186312
-3.015928947 0.168556966
-2.953097094 0.177789275
-2.890265241 0.175501224
-2.827433388 0.166769448
-2.764601535 0.155816625
-2.701769682 0.145359053
-2.638937829 0.136834833
-2.576105976 0.130856384
-2.513274123 0.127591175
-2.450442270 0.127005025
-2.387610417 0.128991146
-2.324778564 0.133424046
-2.261946711 0.140169251
-2.199114858 0.149068990
-2.136283004 0.159916566
-2.073451151 0.172428363
-2.010619298 0.186220999
-1.947787445 0.200800411
-1.884955592 0.215568362
-1.822123739 0.229849324
-1.759291886 0.242936776
-1.696460033 0.254153438
-1.633628180 0.262916046
-1.570796327 0.268793371
-1.507964474 0.271546994
-1.445132621 0.271147850
-1.382300768 0.267766735
-1.319468915 0.261742165
-1.256637061 0.253532962
-1.193805208 0.243664592
-1.130973355 0.232677818
-1.068141502 0.221086019
-1.005309649 0.209344656
-0.942477796 0.197833557
-0.879645943 0.186850611
-0.816814090 0.176614261
-0.753982237 0.167271808
-0.691150384 0.158910799
-0.628318531 0.151571293
-0.565486678 0.145257501
-0.502654825 0.139947901
-0.439822972 0.135603409
-0.376991118 0.132173554
-0.314159265 0.129600795
-0.251327412 0.127823264
-0.188495559 0.126776230
-0.125663706 0.126392620
-0.062831853 0.126602889
0.000000000 0.127334546
0.062831853 0.128511591
0.125663706 0.130054098
0.188495559 0.131878174
0.251327412 0.133896440
0.314159265 0.136019170
0.376991118 0.138156115
0.439822972 0.140218969
0.502654825 0.142124362
0.565486678 0.143797136
0.628318531 0.145173635
0.691150384 0.146204684
0.753982237 0.146857945
0.816814090 0.147119389
0.879645943 0.146993715
0.942477796 0.146503652
1.005309649 0.145688227
1.068141502 0.144600156
1.130973355 0.143302617
1.193805208 0.141865690
1.256637061 0.140362751
1.319468915 0.138867060
1.382300768 0.137448702
1.445132621 0.136171998
1.507964474 0.135093370
1.570796327 0.134259634
1.633628180 0.133706602
1.696460033 0.133457899
1.759291886 0.133523870
1.822123739 0.133900520
1.884955592 0.134568475
1.947787445 0.135492045
2.010619298 0.136618581
2.073451151 0.137878426
2.136283004 0.139185870
2.199114858 0.140441611
2.261946711 0.141537191
2.324778564 0.142361813
2.387610417 0.142811695
2.450442270 0.142801745
2.513274123 0.142278920
2.576105976 0.141236195
2.638937829 0.139725891
2.701769682 0.137871320
2.764601535 0.135876552
2.827433388 0.134035748
2.890265241 0.132746152
2.953097094 0.132532818
3.015928947 0.134099698
3.078760801 0.138433692
3.141592654 0.147013219
regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference 0 → 100644
+ 106
− 0
View file @ 47857e3f
#! FIELDS phi2 log_targetdist
#! SET min_phi2 -pi
#! SET max_phi2 pi
#! SET nbins_phi2 101
#! SET periodic_phi2 false
-3.141592654 0.938493684
-3.078760801 0.633028916
-3.015928947 0.476861443
-2.953097094 0.423536213
-2.890265241 0.436489198
-2.827433388 0.487522905
-2.764601535 0.555455380
-2.701769682 0.624928307
-2.638937829 0.685360612
-2.576105976 0.730034798
-2.513274123 0.755304007
-2.450442270 0.759908565
-2.387610417 0.744391446
-2.324778564 0.710602838
-2.261946711 0.661284588
-2.199114858 0.599725997
-2.136283004 0.529482995
-2.073451151 0.454153351
-2.010619298 0.377201078
-1.947787445 0.301823777
-1.884955592 0.230857128
-1.822123739 0.166711233
-1.759291886 0.111333984
-1.696460033 0.066197042
-1.633628180 0.032300450
-1.570796327 0.010192266
-1.507964474 0.000000000
-1.445132621 0.001470968
-1.382300768 0.014019005
-1.319468915 0.036775298
-1.256637061 0.068641372
-1.193805208 0.108342556
-1.130973355 0.154480473
-1.068141502 0.205583363
-1.005309649 0.260153249
-0.942477796 0.316709158
-0.879645943 0.373825785
-0.816814090 0.430167177
-0.753982237 0.484515132
-0.691150384 0.535792181
-0.628318531 0.583079120
-0.565486678 0.625627178
-0.502654825 0.662864996
-0.439822972 0.694400695
-0.376991118 0.720019353
-0.314159265 0.739676298
-0.251327412 0.753486656
-0.188495559 0.761711647
-0.125663706 0.764742120
-0.062831853 0.763079887
0.000000000 0.757317367
0.062831853 0.748116110
0.125663706 0.736184708
0.188495559 0.722256644
0.251327412 0.707068550
0.314159265 0.691339380
0.376991118 0.675750902
0.439822972 0.660929948
0.502654825 0.647432747
0.565486678 0.635731682
0.628318531 0.626204705
0.691150384 0.619127630
0.753982237 0.614669456
0.816814090 0.612890784
0.879645943 0.613745384
0.942477796 0.617084860
1.005309649 0.622666308
1.068141502 0.630162825
1.130973355 0.639176618
1.193805208 0.649254452
1.256637061 0.659905063
1.319468915 0.670618144
1.382300768 0.680884443
1.445132621 0.690216438
1.507964474 0.698169045
1.570796327 0.704359724
1.633628180 0.708487353
1.696460033 0.710349150
1.759291886 0.709854952
1.822123739 0.707038078
1.884955592 0.702062038
1.947787445 0.695222283
2.010619298 0.686942248
2.073451151 0.677762891
2.136283004 0.668324981
2.199114858 0.659343392
2.261946711 0.651572700
2.324778564 0.645763420
2.387610417 0.642608273
2.450442270 0.642677944
2.513274123 0.646345855
2.576105976 0.653701582
2.638937829 0.664452631
2.701769682 0.677814425
2.764601535 0.692388448
2.827433388 0.706028673
2.890265241 0.715696540
2.953097094 0.717304916
3.015928947 0.705551679
3.078760801 0.673743761
3.141592654 0.613612709
regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro 0 → 100644
+ 525
− 0
View file @ 47857e3f
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000
22
1ACE HH31 1 1.474 1.585 1.200
1ACE CH3 2 1.483 1.508 1.277
1ACE HH32 3 1.476 1.561 1.372
1ACE HH33 4 1.578 1.455 1.278
1ACE C 5 1.353 1.428 1.279
1ACE O 6 1.263 1.449 1.357
2ALA N 7 1.343 1.328 1.191
2ALA H 8 1.415 1.321 1.120
2ALA CA 9 1.233 1.239 1.159
2ALA HA 10 1.144 1.302 1.155
2ALA CB 11 1.244 1.182 1.013
2ALA HB1 12 1.341 1.136 0.992
2ALA HB2 13 1.159 1.117 0.994
2ALA HB3 14 1.242 1.265 0.942
2ALA C 15 1.207 1.140 1.271
2ALA O 16 1.214 1.017 1.241
3NME N 17 1.191 1.177 1.398
3NME H 18 1.192 1.275 1.421
3NME CH3 19 1.189 1.086 1.518
3NME HH31 20 1.170 0.983 1.487
3NME HH32 21 1.283 1.087 1.574
3NME HH33 22 1.108 1.127 1.578
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000
22
1ACE HH31 1 1.480 1.571 1.214
1ACE CH3 2 1.481 1.493 1.289
1ACE HH32 3 1.502 1.528 1.390
1ACE HH33 4 1.551 1.417 1.255
1ACE C 5 1.344 1.432 1.275
1ACE O 6 1.250 1.462 1.345
2ALA N 7 1.342 1.327 1.193
2ALA H 8 1.430 1.313 1.144
2ALA CA 9 1.233 1.244 1.166
2ALA HA 10 1.144 1.307 1.173
2ALA CB 11 1.240 1.189 1.017
2ALA HB1 12 1.327 1.124 1.000
2ALA HB2 13 1.150 1.128 1.005
2ALA HB3 14 1.251 1.267 0.941
2ALA C 15 1.221 1.133 1.271
2ALA O 16 1.217 1.015 1.238
3NME N 17 1.204 1.174 1.395
3NME H 18 1.200 1.275 1.398
3NME CH3 19 1.188 1.089 1.516
3NME HH31 20 1.083 1.086 1.543
3NME HH32 21 1.233 0.990 1.511
3NME HH33 22 1.241 1.141 1.596
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000
22
1ACE HH31 1 1.532 1.520 1.209
1ACE CH3 2 1.478 1.493 1.300
1ACE HH32 3 1.465 1.586 1.356
1ACE HH33 4 1.548 1.426 1.350
1ACE C 5 1.352 1.423 1.279
1ACE O 6 1.252 1.461 1.340
2ALA N 7 1.351 1.326 1.190
2ALA H 8 1.442 1.293 1.160
2ALA CA 9 1.232 1.244 1.160
2ALA HA 10 1.146 1.310 1.151
2ALA CB 11 1.241 1.190 1.016
2ALA HB1 12 1.333 1.132 1.008
2ALA HB2 13 1.160 1.123 0.986
2ALA HB3 14 1.242 1.280 0.955
2ALA C 15 1.203 1.138 1.270
2ALA O 16 1.161 1.021 1.240
3NME N 17 1.230 1.171 1.396
3NME H 18 1.257 1.266 1.417
3NME CH3 19 1.217 1.090 1.512
3NME HH31 20 1.144 1.011 1.493
3NME HH32 21 1.307 1.029 1.526
3NME HH33 22 1.212 1.146 1.605
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000
22
1ACE HH31 1 1.439 1.582 1.175
1ACE CH3 2 1.474 1.516 1.254
1ACE HH32 3 1.480 1.585 1.338
1ACE HH33 4 1.569 1.465 1.242
1ACE C 5 1.364 1.419 1.280
1ACE O 6 1.277 1.446 1.367
2ALA N 7 1.358 1.323 1.194
2ALA H 8 1.443 1.313 1.140
2ALA CA 9 1.235 1.243 1.164
2ALA HA 10 1.150 1.310 1.170
2ALA CB 11 1.240 1.197 1.019
2ALA HB1 12 1.316 1.119 1.016
2ALA HB2 13 1.145 1.157 0.982
2ALA HB3 14 1.279 1.276 0.955
2ALA C 15 1.201 1.137 1.272
2ALA O 16 1.172 1.021 1.232
3NME N 17 1.218 1.166 1.402
3NME H 18 1.240 1.259 1.434
3NME CH3 19 1.186 1.086 1.518
3NME HH31 20 1.225 0.984 1.527
3NME HH32 21 1.193 1.134 1.616
3NME HH33 22 1.081 1.058 1.509
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000
22
1ACE HH31 1 1.549 1.508 1.196
1ACE CH3 2 1.500 1.486 1.290
1ACE HH32 3 1.487 1.571 1.357
1ACE HH33 4 1.563 1.415 1.343
1ACE C 5 1.362 1.425 1.270
1ACE O 6 1.265 1.465 1.340
2ALA N 7 1.349 1.324 1.182
2ALA H 8 1.432 1.287 1.138
2ALA CA 9 1.221 1.249 1.168
2ALA HA 10 1.138 1.318 1.184
2ALA CB 11 1.201 1.194 1.025
2ALA HB1 12 1.276 1.117 1.005
2ALA HB2 13 1.096 1.165 1.014
2ALA HB3 14 1.229 1.265 0.947
2ALA C 15 1.217 1.141 1.275
2ALA O 16 1.234 1.024 1.243
3NME N 17 1.183 1.174 1.400
3NME H 18 1.184 1.274 1.412
3NME CH3 19 1.187 1.078 1.509
3NME HH31 20 1.248 0.990 1.490
3NME HH32 21 1.220 1.120 1.604
3NME HH33 22 1.088 1.035 1.527
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000
22
1ACE HH31 1 1.449 1.585 1.168
1ACE CH3 2 1.479 1.518 1.248
1ACE HH32 3 1.523 1.577 1.328
1ACE HH33 4 1.565 1.461 1.213
1ACE C 5 1.364 1.422 1.284
1ACE O 6 1.305 1.438 1.389
2ALA N 7 1.347 1.326 1.187
2ALA H 8 1.423 1.328 1.122
2ALA CA 9 1.226 1.241 1.162
2ALA HA 10 1.139 1.308 1.162
2ALA CB 11 1.236 1.193 1.023
2ALA HB1 12 1.314 1.117 1.012
2ALA HB2 13 1.137 1.167 0.986
2ALA HB3 14 1.273 1.278 0.966
2ALA C 15 1.195 1.133 1.268
2ALA O 16 1.173 1.016 1.239
3NME N 17 1.204 1.175 1.393
3NME H 18 1.211 1.275 1.403
3NME CH3 19 1.188 1.090 1.513
3NME HH31 20 1.089 1.044 1.509
3NME HH32 21 1.267 1.014 1.509
3NME HH33 22 1.189 1.145 1.607
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000
22
1ACE HH31 1 1.517 1.511 1.181
1ACE CH3 2 1.490 1.488 1.284
1ACE HH32 3 1.482 1.582 1.339
1ACE HH33 4 1.569 1.421 1.316
1ACE C 5 1.359 1.414 1.282
1ACE O 6 1.272 1.447 1.358
2ALA N 7 1.351 1.320 1.186
2ALA H 8 1.434 1.297 1.133
2ALA CA 9 1.220 1.251 1.159
2ALA HA 10 1.139 1.323 1.167
2ALA CB 11 1.220 1.194 1.018
2ALA HB1 12 1.298 1.120 1.003
2ALA HB2 13 1.120 1.158 0.994
2ALA HB3 14 1.224 1.286 0.960
2ALA C 15 1.201 1.139 1.270
2ALA O 16 1.190 1.022 1.239
3NME N 17 1.203 1.178 1.393
3NME H 18 1.207 1.277 1.409
3NME CH3 19 1.211 1.102 1.515
3NME HH31 20 1.111 1.064 1.534
3NME HH32 21 1.275 1.017 1.492
3NME HH33 22 1.264 1.151 1.597
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000
22
1ACE HH31 1 1.483 1.590 1.185
1ACE CH3 2 1.505 1.501 1.245
1ACE HH32 3 1.538 1.533 1.344
1ACE HH33 4 1.580 1.430 1.209
1ACE C 5 1.379 1.418 1.267
1ACE O 6 1.298 1.443 1.349
2ALA N 7 1.360 1.320 1.187
2ALA H 8 1.426 1.297 1.114
2ALA CA 9 1.224 1.253 1.180
2ALA HA 10 1.147 1.326 1.205
2ALA CB 11 1.174 1.215 1.037
2ALA HB1 12 1.245 1.152 0.983
2ALA HB2 13 1.084 1.154 1.032
2ALA HB3 14 1.153 1.311 0.992
2ALA C 15 1.212 1.141 1.280
2ALA O 16 1.219 1.022 1.244
3NME N 17 1.191 1.176 1.408
3NME H 18 1.207 1.275 1.423
3NME CH3 19 1.162 1.068 1.509
3NME HH31 20 1.229 0.982 1.503
3NME HH32 21 1.162 1.109 1.610
3NME HH33 22 1.056 1.044 1.499
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000
22
1ACE HH31 1 1.576 1.425 1.169
1ACE CH3 2 1.523 1.455 1.260
1ACE HH32 3 1.547 1.556 1.294
1ACE HH33 4 1.566 1.393 1.338
1ACE C 5 1.385 1.422 1.255
1ACE O 6 1.308 1.499 1.305
2ALA N 7 1.346 1.311 1.189
2ALA H 8 1.419 1.248 1.159
2ALA CA 9 1.210 1.260 1.193
2ALA HA 10 1.139 1.326 1.242
2ALA CB 11 1.152 1.252 1.051
2ALA HB1 12 1.230 1.210 0.987
2ALA HB2 13 1.066 1.185 1.052
2ALA HB3 14 1.127 1.354 1.024
2ALA C 15 1.206 1.136 1.282
2ALA O 16 1.195 1.023 1.229
3NME N 17 1.210 1.152 1.420
3NME H 18 1.221 1.243 1.463
3NME CH3 19 1.185 1.048 1.518
3NME HH31 20 1.195 0.948 1.475
3NME HH32 21 1.261 1.070 1.593
3NME HH33 22 1.088 1.064 1.565
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000
22
1ACE HH31 1 1.515 1.474 1.040
1ACE CH3 2 1.535 1.461 1.147
1ACE HH32 3 1.561 1.560 1.184
1ACE HH33 4 1.612 1.386 1.165
1ACE C 5 1.406 1.430 1.217
1ACE O 6 1.361 1.502 1.307
2ALA N 7 1.345 1.316 1.190
2ALA H 8 1.384 1.254 1.121
2ALA CA 9 1.217 1.277 1.242
2ALA HA 10 1.187 1.348 1.319
2ALA CB 11 1.111 1.278 1.134
2ALA HB1 12 1.129 1.198 1.062
2ALA HB2 13 1.018 1.269 1.189
2ALA HB3 14 1.121 1.372 1.079
2ALA C 15 1.217 1.133 1.309
2ALA O 16 1.293 1.044 1.265
3NME N 17 1.132 1.116 1.408
3NME H 18 1.076 1.195 1.437
3NME CH3 19 1.112 1.003 1.490
3NME HH31 20 1.156 0.910 1.456
3NME HH32 21 1.153 1.026 1.588
3NME HH33 22 1.005 0.985 1.500
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000
22
1ACE HH31 1 1.536 1.485 1.135
1ACE CH3 2 1.521 1.460 1.240
1ACE HH32 3 1.528 1.557 1.289
1ACE HH33 4 1.602 1.397 1.276
1ACE C 5 1.385 1.401 1.261
1ACE O 6 1.341 1.416 1.373
2ALA N 7 1.322 1.332 1.167
2ALA H 8 1.364 1.316 1.076
2ALA CA 9 1.190 1.273 1.177
2ALA HA 10 1.125 1.352 1.216
2ALA CB 11 1.134 1.230 1.038
2ALA HB1 12 1.167 1.128 1.016
2ALA HB2 13 1.026 1.238 1.046
2ALA HB3 14 1.174 1.287 0.953
2ALA C 15 1.183 1.157 1.283
2ALA O 16 1.111 1.061 1.259
3NME N 17 1.264 1.157 1.396
3NME H 18 1.320 1.241 1.405
3NME CH3 19 1.264 1.070 1.510
3NME HH31 20 1.163 1.057 1.548
3NME HH32 21 1.311 0.974 1.487
3NME HH33 22 1.326 1.109 1.592
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000
22
1ACE HH31 1 1.607 1.359 1.178
1ACE CH3 2 1.535 1.442 1.176
1ACE HH32 3 1.521 1.470 1.072
1ACE HH33 4 1.569 1.533 1.224
1ACE C 5 1.402 1.412 1.242
1ACE O 6 1.368 1.454 1.350
2ALA N 7 1.319 1.332 1.177
2ALA H 8 1.363 1.279 1.103
2ALA CA 9 1.194 1.289 1.231
2ALA HA 10 1.153 1.355 1.308
2ALA CB 11 1.092 1.300 1.113
2ALA HB1 12 1.137 1.243 1.032
2ALA HB2 13 1.001 1.243 1.131
2ALA HB3 14 1.070 1.405 1.095
2ALA C 15 1.198 1.143 1.290
2ALA O 16 1.237 1.057 1.213
3NME N 17 1.171 1.126 1.422
3NME H 18 1.164 1.213 1.472
3NME CH3 19 1.200 1.009 1.496
3NME HH31 20 1.118 0.938 1.493
3NME HH32 21 1.284 0.953 1.454
3NME HH33 22 1.230 1.031 1.598
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000
22
1ACE HH31 1 1.491 1.569 1.138
1ACE CH3 2 1.511 1.462 1.134
1ACE HH32 3 1.614 1.449 1.166
1ACE HH33 4 1.495 1.444 1.028
1ACE C 5 1.416 1.394 1.229
1ACE O 6 1.445 1.392 1.345
2ALA N 7 1.299 1.357 1.181
2ALA H 8 1.278 1.358 1.082
2ALA CA 9 1.196 1.301 1.267
2ALA HA 10 1.185 1.364 1.355
2ALA CB 11 1.063 1.319 1.182
2ALA HB1 12 1.057 1.248 1.100
2ALA HB2 13 0.976 1.288 1.240
2ALA HB3 14 1.037 1.423 1.161
2ALA C 15 1.226 1.161 1.304
2ALA O 16 1.317 1.094 1.258
3NME N 17 1.135 1.110 1.387
3NME H 18 1.064 1.174 1.419
3NME CH3 19 1.121 0.972 1.429
3NME HH31 20 1.163 0.900 1.358
3NME HH32 21 1.177 0.954 1.520
3NME HH33 22 1.016 0.942 1.428
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000
22
1ACE HH31 1 1.528 1.537 1.077
1ACE CH3 2 1.543 1.448 1.137
1ACE HH32 3 1.634 1.463 1.195
1ACE HH33 4 1.560 1.362 1.072
1ACE C 5 1.421 1.428 1.229
1ACE O 6 1.396 1.520 1.301
2ALA N 7 1.355 1.314 1.219
2ALA H 8 1.385 1.241 1.156
2ALA CA 9 1.249 1.276 1.311
2ALA HA 10 1.297 1.288 1.409
2ALA CB 11 1.122 1.359 1.284
2ALA HB1 12 1.072 1.325 1.193
2ALA HB2 13 1.053 1.352 1.367
2ALA HB3 14 1.153 1.463 1.275
2ALA C 15 1.204 1.131 1.290
2ALA O 16 1.225 1.070 1.185
3NME N 17 1.131 1.077 1.382
3NME H 18 1.104 1.132 1.463
3NME CH3 19 1.083 0.939 1.380
3NME HH31 20 1.012 0.925 1.298
3NME HH32 21 1.168 0.871 1.372
3NME HH33 22 1.036 0.915 1.475
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000
22
1ACE HH31 1 1.543 1.468 1.123
1ACE CH3 2 1.548 1.443 1.229
1ACE HH32 3 1.566 1.540 1.276
1ACE HH33 4 1.634 1.382 1.257
1ACE C 5 1.420 1.385 1.285
1ACE O 6 1.412 1.375 1.404
2ALA N 7 1.324 1.361 1.200
2ALA H 8 1.345 1.354 1.101
2ALA CA 9 1.189 1.323 1.244
2ALA HA 10 1.163 1.394 1.323
2ALA CB 11 1.094 1.344 1.125
2ALA HB1 12 1.098 1.270 1.045
2ALA HB2 13 0.995 1.352 1.170
2ALA HB3 14 1.120 1.440 1.079
2ALA C 15 1.166 1.169 1.284
2ALA O 16 1.055 1.145 1.330
3NME N 17 1.263 1.077 1.279
3NME H 18 1.356 1.102 1.247
3NME CH3 19 1.246 0.942 1.335
3NME HH31 20 1.142 0.911 1.345
3NME HH32 21 1.293 0.868 1.270
3NME HH33 22 1.292 0.934 1.434
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000
22
1ACE HH31 1 1.508 1.417 1.043
1ACE CH3 2 1.539 1.448 1.143
1ACE HH32 3 1.565 1.553 1.146
1ACE HH33 4 1.630 1.395 1.169
1ACE C 5 1.438 1.410 1.253
1ACE O 6 1.429 1.471 1.356
2ALA N 7 1.348 1.327 1.217
2ALA H 8 1.362 1.285 1.126
2ALA CA 9 1.233 1.289 1.298
2ALA HA 10 1.269 1.295 1.401
2ALA CB 11 1.107 1.379 1.286
2ALA HB1 12 1.057 1.360 1.191
2ALA HB2 13 1.034 1.369 1.366
2ALA HB3 14 1.141 1.482 1.282
2ALA C 15 1.192 1.141 1.266
2ALA O 16 1.220 1.089 1.156
3NME N 17 1.131 1.075 1.364
3NME H 18 1.117 1.126 1.450
3NME CH3 19 1.090 0.931 1.376
3NME HH31 20 1.156 0.880 1.446
3NME HH32 21 0.996 0.929 1.431
3NME HH33 22 1.090 0.874 1.283
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000
22
1ACE HH31 1 1.587 1.386 1.166
1ACE CH3 2 1.554 1.425 1.262
1ACE HH32 3 1.559 1.534 1.266
1ACE HH33 4 1.627 1.390 1.335
1ACE C 5 1.417 1.372 1.300
1ACE O 6 1.390 1.364 1.421
2ALA N 7 1.334 1.344 1.205
2ALA H 8 1.365 1.367 1.111
2ALA CA 9 1.190 1.324 1.235
2ALA HA 10 1.160 1.386 1.319
2ALA CB 11 1.105 1.363 1.112
2ALA HB1 12 1.129 1.297 1.029
2ALA HB2 13 0.999 1.351 1.131
2ALA HB3 14 1.125 1.467 1.088
2ALA C 15 1.162 1.180 1.282
2ALA O 16 1.054 1.128 1.258
3NME N 17 1.261 1.106 1.318
3NME H 18 1.349 1.152 1.336
3NME CH3 19 1.250 0.960 1.324
3NME HH31 20 1.264 0.908 1.229
3NME HH32 21 1.322 0.926 1.399
3NME HH33 22 1.153 0.923 1.357
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000
22
1ACE HH31 1 1.614 1.382 1.173
1ACE CH3 2 1.559 1.432 1.253
1ACE HH32 3 1.547 1.532 1.213
1ACE HH33 4 1.625 1.444 1.339
1ACE C 5 1.426 1.380 1.288
1ACE O 6 1.411 1.348 1.406
2ALA N 7 1.325 1.370 1.200
2ALA H 8 1.341 1.388 1.102
2ALA CA 9 1.189 1.318 1.239
2ALA HA 10 1.170 1.358 1.338
2ALA CB 11 1.084 1.388 1.158
2ALA HB1 12 1.113 1.369 1.055
2ALA HB2 13 0.994 1.336 1.189
2ALA HB3 14 1.075 1.493 1.186
2ALA C 15 1.170 1.163 1.252
2ALA O 16 1.097 1.103 1.171
3NME N 17 1.235 1.099 1.349
3NME H 18 1.305 1.153 1.399
3NME CH3 19 1.220 0.964 1.393
3NME HH31 20 1.315 0.912 1.406
3NME HH32 21 1.168 0.953 1.489
3NME HH33 22 1.178 0.897 1.318
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000
22
1ACE HH31 1 1.555 1.419 1.126
1ACE CH3 2 1.554 1.431 1.235
1ACE HH32 3 1.554 1.535 1.267
1ACE HH33 4 1.638 1.381 1.283
1ACE C 5 1.423 1.378 1.292
1ACE O 6 1.416 1.347 1.409
2ALA N 7 1.322 1.351 1.211
2ALA H 8 1.350 1.370 1.115
2ALA CA 9 1.185 1.318 1.251
2ALA HA 10 1.171 1.358 1.352
2ALA CB 11 1.091 1.400 1.149
2ALA HB1 12 1.059 1.346 1.060
2ALA HB2 13 1.008 1.443 1.205
2ALA HB3 14 1.154 1.480 1.109
2ALA C 15 1.163 1.166 1.255
2ALA O 16 1.060 1.108 1.214
3NME N 17 1.255 1.102 1.328
3NME H 18 1.335 1.159 1.354
3NME CH3 19 1.246 0.964 1.369
3NME HH31 20 1.154 0.913 1.344
3NME HH32 21 1.323 0.899 1.327
3NME HH33 22 1.251 0.953 1.477
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000
22
1ACE HH31 1 1.559 1.326 1.133
1ACE CH3 2 1.552 1.413 1.200
1ACE HH32 3 1.538 1.504 1.142
1ACE HH33 4 1.631 1.428 1.273
1ACE C 5 1.426 1.375 1.280
1ACE O 6 1.428 1.345 1.398
2ALA N 7 1.319 1.363 1.209
2ALA H 8 1.322 1.382 1.110
2ALA CA 9 1.191 1.329 1.265
2ALA HA 10 1.186 1.364 1.368
2ALA CB 11 1.075 1.391 1.178
2ALA HB1 12 1.098 1.383 1.072
2ALA HB2 13 0.980 1.348 1.211
2ALA HB3 14 1.066 1.499 1.192
2ALA C 15 1.169 1.174 1.275
2ALA O 16 1.086 1.118 1.203
3NME N 17 1.233 1.105 1.363
3NME H 18 1.312 1.150 1.405
3NME CH3 19 1.242 0.956 1.350
3NME HH31 20 1.219 0.899 1.440
3NME HH32 21 1.165 0.918 1.284
3NME HH33 22 1.333 0.921 1.301
10.00000 10.00000 10.00000
Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000
22
1ACE HH31 1 1.622 1.459 1.287
1ACE CH3 2 1.546 1.434 1.214
1ACE HH32 3 1.578 1.365 1.135
1ACE HH33 4 1.509 1.531 1.180
1ACE C 5 1.430 1.358 1.283
1ACE O 6 1.444 1.310 1.394
2ALA N 7 1.315 1.370 1.215
2ALA H 8 1.323 1.427 1.132
2ALA CA 9 1.178 1.334 1.258
2ALA HA 10 1.163 1.376 1.357
2ALA CB 11 1.079 1.393 1.158
2ALA HB1 12 1.096 1.348 1.060
2ALA HB2 13 0.979 1.367 1.192
2ALA HB3 14 1.087 1.501 1.165
2ALA C 15 1.163 1.177 1.270
2ALA O 16 1.073 1.114 1.216
3NME N 17 1.249 1.110 1.347
3NME H 18 1.324 1.165 1.388
3NME CH3 19 1.242 0.964 1.360
3NME HH31 20 1.325 0.920 1.416
3NME HH32 21 1.151 0.938 1.414
3NME HH33 22 1.221 0.913 1.266
10.00000 10.00000 10.00000
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