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Commit c32f536e authored by Omar Valsson's avatar Omar Valsson
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regtest for fes proj

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regtest/ves/rt-le-2d-fesproj/Makefile 0 → 100644
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View file @ c32f536e
include ../../scripts/test.make
regtest/ves/rt-le-2d-fesproj/config 0 → 100644
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View file @ c32f536e
plumed_modules=ves
type=driver
arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro "
regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference 0 → 100644
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View file @ c32f536e
#! FIELDS phi projection
#! SET min_phi -pi
#! SET max_phi pi
#! SET nbins_phi 100
#! SET periodic_phi true
-3.141592654 66.393226598
-3.078760801 65.086904472
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-2.827433388 60.328099405
-2.764601535 60.043574974
-2.701769682 60.325582888
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-2.261946711 65.759476125
-2.199114858 66.099310665
-2.136283004 66.005646215
-2.073451151 64.919127911
-2.010619298 61.794839211
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-1.822123739 41.776758894
-1.759291886 33.566119636
-1.696460033 25.321210819
-1.633628180 17.520570795
-1.570796327 10.659111989
-1.507964474 5.204837445
-1.445132621 1.555275238
-1.382300768 0.000000000
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-1.256637061 3.637309894
-1.193805208 8.682041082
-1.130973355 15.532954779
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-1.005309649 32.898461768
-0.942477796 42.345437342
-0.879645943 51.533858969
-0.816814090 59.834617943
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0.000000000 61.554969536
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0.188495559 62.588073058
0.251327412 64.104603446
0.314159265 65.813542493
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0.439822972 68.580241000
0.502654825 69.329217285
0.565486678 69.693786455
0.628318531 69.750795588
0.691150384 69.551505889
0.753982237 69.124554976
0.816814090 68.487077393
0.879645943 67.658708096
0.942477796 66.683836331
1.005309649 65.654812779
1.068141502 64.712770327
1.130973355 64.015985387
1.193805208 63.695856138
1.256637061 63.823563957
1.319468915 64.392937866
1.382300768 65.316028229
1.445132621 66.432014888
1.507964474 67.539914376
1.570796327 68.461694627
1.633628180 69.101929821
1.696460033 69.449240068
1.759291886 69.530994409
1.822123739 69.376699651
1.884955592 69.007270642
1.947787445 68.437890318
2.010619298 67.686731865
2.073451151 66.789899771
2.136283004 65.819591580
2.199114858 64.891734693
2.261946711 64.150104526
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2.387610417 63.735031845
2.450442270 64.188635820
2.513274123 65.042328085
2.576105976 66.159110458
2.638937829 67.330918341
2.701769682 68.334888091
2.764601535 69.019754297
2.827433388 69.343492984
2.890265241 69.327988549
2.953097094 69.003653084
3.015928947 68.392007169
3.078760801 67.512198235
regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference 0 → 100644
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View file @ c32f536e
#! FIELDS psi projection
#! SET min_psi -pi
#! SET max_psi pi
#! SET nbins_psi 120
#! SET periodic_psi true
-3.141592654 59.746188051
-3.089232776 60.524940378
-3.036872898 61.283572847
-2.984513021 61.987358810
-2.932153143 62.606629927
-2.879793266 63.119069444
-2.827433388 63.511415112
-2.775073511 63.780201880
-2.722713633 63.931386651
-2.670353756 63.978965310
-2.617993878 63.942883569
-2.565634000 63.846607727
-2.513274123 63.714691812
-2.460914245 63.570604889
-2.408554368 63.434999615
-2.356194490 63.324528308
-2.303834613 63.251252731
-2.251474735 63.222642498
-2.199114858 63.242097958
-2.146754980 63.309853795
-2.094395102 63.424028264
-2.042035225 63.581521341
-1.989675347 63.778490128
-1.937315470 64.010269389
-1.884955592 64.270817200
-1.832595715 64.551952526
-1.780235837 64.842724593
-1.727875959 65.129190853
-1.675516082 65.394726107
-1.623156204 65.620819825
-1.570796327 65.788226512
-1.518436449 65.878374917
-1.466076572 65.875094288
-1.413716694 65.766824045
-1.361356817 65.549297876
-1.308996939 65.228152855
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-1.204277184 64.353484919
-1.151917306 63.862571191
-1.099557429 63.385698321
-1.047197551 62.959335064
-0.994837674 62.614450622
-0.942477796 62.373664866
-0.890117919 62.249431630
-0.837758041 62.243225308
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-0.733038286 62.538951810
-0.680678408 62.798242256
-0.628318531 63.097494660
-0.575958653 63.412950559
-0.523598776 63.726206238
-0.471238898 64.024407917
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-0.261799388 64.802638068
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-0.157079633 64.466415912
-0.104719755 63.840293218
-0.052359878 62.728489126
0.000000000 61.005919091
0.052359878 58.615979724
0.104719755 55.583998655
0.157079633 51.985122295
0.209439510 47.912008255
0.261799388 43.463352967
0.314159265 38.743169664
0.366519143 33.861079319
0.418879020 28.931214260
0.471238898 24.070030595
0.523598776 19.393519547
0.575958653 15.014125604
0.628318531 11.037579823
0.680678408 7.559817724
0.733038286 4.664130030
0.785398163 2.418675819
0.837758041 0.874467720
0.890117919 0.063916741
0.942477796 0.000000000
0.994837674 0.676088573
1.047197551 2.066446093
1.099557429 4.127381763
1.151917306 6.799013732
1.204277184 10.007571572
1.256637061 13.668141955
1.308996939 17.687739086
1.361356817 21.968561575
1.413716694 26.411282848
1.466076572 30.918215526
1.518436449 35.396192166
1.570796327 39.759013853
1.623156204 43.929323086
1.675516082 47.839732844
1.727875959 51.432973199
1.780235837 54.660795965
1.832595715 57.481771159
1.884955592 59.859393503
1.937315470 61.763567284
1.989675347 63.177702788
2.042035225 64.107974647
2.094395102 64.586433313
2.146754980 64.664824014
2.199114858 64.405264273
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2.356194490 62.263879159
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2.617993878 57.841586224
2.670353756 57.270384604
2.722713633 56.875443016
2.775073511 56.669184518
2.827433388 56.654587897
2.879793266 56.825724833
2.932153143 57.168528553
2.984513021 57.661719646
3.036872898 58.277870947
3.089232776 58.984635494
regtest/ves/rt-le-2d-fesproj/plumed.dat 0 → 100644
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View file @ c32f536e
# vim:ft=plumed
# To test if projected fes file is outputted if the full fes file is not. Based on rt-le-2d-uniform.
phi: TORSION ATOMS=5,7,9,15 NOPBC
psi: TORSION ATOMS=7,9,15,17 NOPBC
bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
bf2: BF_FOURIER ORDER=4 MINIMUM=-pi MAXIMUM=pi
VES_LINEAR_EXPANSION ...
ARG=phi,psi
BASIS_FUNCTIONS=bf1,bf2
LABEL=ves1
TEMP=300.0
GRID_BINS=100,120
PROJ_ARG1=phi
PROJ_ARG2=psi
... 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
FES_PROJ_OUTPUT=10
TARGETDIST_AVERAGES_FMT=%12.6f
... OPT_AVERAGED_SGD
ENDPLUMED
regtest/ves/rt-le-2d-fesproj/traj.gro 0 → 100644
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View file @ c32f536e
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
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