pines/examples/SimulationFiles/C45/plumed_parameterized.dat at main · Ferg-Lab/pines · GitHub

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LOAD FILE=../../../src/pines/PINES.cpp
LOAD FILE=../../../src/annfunc/ANNB.cpp

PINES ...
LABEL=pines
PRECISION=10000
NLIST
ONLYCROSS
REF_FILE=md.pdb
PINESATOMS=10
ATOMTYPES=C3,C8,C13,C18,C23,C28,C33,C38,C43,OW
SFACTOR=1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0
SORT=1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0
SWITCH1={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH2={RATIONAL R_0=0.83 MM=12 NN=6}
SWITCH3={RATIONAL R_0=0.82 MM=12 NN=6}
SWITCH4={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH5={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH6={RATIONAL R_0=0.76 MM=12 NN=6}
SWITCH7={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH8={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH9={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH10={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH11={RATIONAL R_0=0.83 MM=12 NN=6}
SWITCH12={RATIONAL R_0=0.82 MM=12 NN=6}
SWITCH13={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH14={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH15={RATIONAL R_0=0.76 MM=12 NN=6}
SWITCH16={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH17={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH18={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH19={RATIONAL R_0=0.83 MM=12 NN=6}
SWITCH20={RATIONAL R_0=0.82 MM=12 NN=6}
SWITCH21={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH22={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH23={RATIONAL R_0=0.76 MM=12 NN=6}
SWITCH24={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH25={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH26={RATIONAL R_0=0.83 MM=12 NN=6}
SWITCH27={RATIONAL R_0=0.82 MM=12 NN=6}
SWITCH28={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH29={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH30={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH31={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH32={RATIONAL R_0=0.83 MM=12 NN=6}
SWITCH33={RATIONAL R_0=0.82 MM=12 NN=6}
SWITCH34={RATIONAL R_0=0.77 MM=12 NN=6}
SWITCH35={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH36={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH37={RATIONAL R_0=0.83 MM=12 NN=6}
SWITCH38={RATIONAL R_0=0.82 MM=12 NN=6}
SWITCH39={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH40={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH41={RATIONAL R_0=0.83 MM=12 NN=6}
SWITCH42={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH43={RATIONAL R_0=0.55 MM=28 NN=14}
SWITCH44={RATIONAL R_0=0.52 MM=8 NN=4}

SWITCH45={RATIONAL R_0=0.52 MM=8 NN=4}

NL_CUTOFF=6.0,6.0,6.0,6.0,6.0,6.0,6.0,6.0,0.8,6.0,6.0,6.0,6.0,6.0,6.0,6.0,0.8,6.0,6.0,6.0,6.0,6.0,6.0,0.8,6.0,6.0,6.0,6.0,6.0,0.8,6.0,6.0,6.0,6.0,0.8,6.0,6.0,6.0,0.8,6.0,6.0,0.8,6.0,0.8,0.8
NL_STRIDE=20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0
NL_SKIN=0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1
NL_CONSTANT_SIZE=8
... PINES

ANNB ...
LABEL=ann
ARG=pines.*
NUM_LAYERS=6
NUM_NODES=108,64,32,16,3,3
ACTIVATIONS=BNTanh,BNTanh,BNTanh,BNTanh,Linear
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BIASES1=-0.007666,0.137912,-0.180594,-0.075688,0.000963,-0.281666,0.052436,-0.535955,-0.182493,-0.092969,-0.143102,-0.079913,-0.040741,0.069422,0.297928,0.067462,-0.311515,-0.044571,0.102368,0.024922,0.303596,-0.206238,0.014413,0.334354,-0.179291,-0.147012,-0.109733,-0.108316,-0.145324,-0.323307,-0.123722,-0.173468
BIASES2=0.032858,-0.029546,-0.300497,-0.064017,0.202538,-0.114526,-0.016999,0.289620,-0.227093,0.109906,-0.131327,-0.352293,0.166492,0.188653,-0.390345,0.107689
BIASES3=0.167351,-0.146972,-0.096695
BIASES4=0.0,0.0,0.0
GAMMAS0=0.976467,1.014736,1.024274,1.024030,0.973907,0.941647,1.008141,1.015756,0.963140,1.098595,1.060797,0.990187,1.076473,0.973387,0.980352,0.976326,1.007635,1.006972,1.011513,1.015473,0.968924,0.974061,0.975782,1.024817,1.022339,1.024198,1.032006,0.967627,0.987648,0.981576,1.047892,0.971956,0.999653,1.034942,1.006507,0.971679,0.989016,1.032176,1.047114,1.001426,0.985158,1.069139,1.017969,1.033562,1.045781,0.981387,1.115233,0.990136,1.028930,1.007463,0.977405,0.999063,1.012563,0.922016,0.939417,0.960165,0.958586,1.015976,1.014120,0.987054,1.021266,0.981551,1.030082,0.951681
GAMMAS1=0.969875,0.997327,0.999775,1.014646,0.951825,0.963904,1.010644,1.012652,1.018017,0.998044,0.990578,0.956107,0.991446,0.965635,1.013937,0.965425,0.983212,1.004241,0.985907,0.981737,1.019184,0.967558,1.000038,0.972848,0.998885,1.010913,0.982807,0.963606,0.989873,0.994115,0.934289,0.993109
GAMMAS2=1.010873,0.960714,0.983116,0.945268,0.971458,0.960262,0.981657,0.968717,0.996350,0.984015,1.005104,0.980263,0.981917,0.934285,1.005277,0.945230
GAMMAS3=0.968659,0.973541,0.962177
BETAS0=0.140731,0.200388,0.165030,-0.033018,-0.666952,0.247582,-0.178459,-0.107798,0.014802,0.071256,-0.060250,-0.062470,-0.247035,-0.139130,0.469338,0.133960,-0.250666,0.018061,0.213000,0.147354,-0.285102,0.009010,-0.249284,-0.107493,0.128669,0.377989,0.162303,0.299463,0.458330,0.337053,0.098399,0.121322,-0.226751,-0.246761,-0.036270,0.158265,0.071748,-0.278125,0.133013,-0.107441,0.360458,0.091205,0.466346,0.032285,-0.170594,-0.075758,-0.321418,-0.060543,-0.135063,-0.026158,-0.090272,-0.005994,0.299345,0.331273,-0.419660,0.136765,-0.067227,-0.140214,-0.029444,-0.186845,0.238347,-0.124558,0.152875,0.226307
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BETAS2=-0.045969,0.061953,0.041706,-0.035914,-0.036773,0.009090,0.076432,-0.043361,0.070494,-0.048334,0.067991,0.008526,-0.068653,0.029594,-0.026703,0.024502
BETAS3=0.000988,0.004475,0.000592
EXPECTATIONS0=-0.036160,-0.664331,-0.603082,-0.967311,0.310029,-0.649840,-0.677908,0.791995,-0.288191,-0.952435,0.966223,-0.784965,-0.950693,0.909756,0.844045,-0.610989,-0.929918,0.848763,-0.723842,-0.791697,-0.106989,0.082001,0.707041,-0.921343,-0.401348,-0.648901,-0.959415,-0.611419,-0.290593,-0.444404,-0.326771,-0.127447,0.829796,-0.909642,0.478722,0.787649,-0.825211,-0.847404,-0.945283,0.957640,-0.693651,-0.910126,-0.855876,-0.940081,-0.144846,-0.902685,-0.987389,-0.445739,-0.375685,-0.300575,-0.792538,-0.379009,-0.070510,0.827535,-0.741364,0.771333,-0.580649,-0.755752,0.750839,-0.322819,0.899043,-0.134533,-0.649715,0.729224
EXPECTATIONS1=0.142629,0.008375,-0.514738,-0.165286,0.039738,-0.486941,0.225692,-0.718683,-0.085600,-0.101371,-0.066320,-0.330227,0.238683,0.171668,0.443133,0.209550,-0.428078,0.190817,-0.051277,-0.001319,0.342618,-0.230872,0.049068,0.468650,-0.305318,-0.082837,0.010200,-0.121822,-0.207587,-0.462596,-0.192222,-0.226812
EXPECTATIONS2=-0.073289,0.056012,-0.494017,-0.204047,0.228290,-0.157394,0.091766,0.247539,-0.290336,0.064028,-0.150798,-0.479985,0.183413,0.274296,-0.324834,-0.007945
EXPECTATIONS3=0.091780,-0.063723,-0.047316
VARIANCES0=0.178101,0.098278,0.133588,0.032554,0.174175,0.098719,0.099510,0.085478,0.125188,0.027032,0.024441,0.072028,0.030353,0.025179,0.055317,0.128881,0.041377,0.064303,0.084223,0.055170,0.132008,0.140905,0.068845,0.049277,0.122043,0.115459,0.032560,0.092613,0.189458,0.133222,0.157018,0.140573,0.069037,0.057995,0.129066,0.061241,0.053101,0.049235,0.033039,0.029835,0.094767,0.068893,0.058234,0.040725,0.177716,0.040645,0.017302,0.135656,0.176747,0.128018,0.082021,0.149770,0.171436,0.049722,0.082928,0.065581,0.092427,0.076881,0.098237,0.129117,0.058918,0.103728,0.103163,0.083126
VARIANCES1=0.706220,0.605285,0.554555,0.524657,0.594095,0.646251,0.621354,0.419902,0.509026,0.689563,0.500776,0.700943,0.708022,0.747216,0.573260,0.633179,0.530432,0.656365,0.682197,0.781312,0.716810,0.746948,0.695021,0.671969,0.589155,0.770663,0.693968,0.717936,0.729907,0.469842,0.616085,0.466044
VARIANCES2=0.603252,0.540821,0.362633,0.509901,0.573026,0.557948,0.514301,0.424526,0.687160,0.548119,0.595696,0.434592,0.471568,0.441397,0.460265,0.384788
VARIANCES3=0.371706,0.338737,0.345968
APPLY_BATCH_NORM
... ANNB


PBMETAD ...
ARG=ann.node-0,ann.node-1,ann.node-2 SIGMA=0.1,0.1,0.1 HEIGHT=1.2
TEMP=300 PACE=500 BIASFACTOR=5 LABEL=pb
FILE=hills_pc0.out,hills_pc1.out,hills_pc2.out
GRID_MIN=-2.5,-2.5,-2.5 GRID_MAX=2.5,2.5,2.5 GRID_BIN=5000,5000,5000
... PBMETAD

# monitor the cv and the metadynamics bias potential
PRINT STRIDE=1 ARG=ann.node-0,ann.node-1,ann.node-2,pb.bias FILE=colvar.out