Project ID: plumID:21.039
Source: data/ala2-multi/3_opes_multi_dtica/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
#################################### # >> Alanine Dipeptide << # OPES Multicanonical + Deep-TICA ####################################
# Define CVs phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 The TORSION action with label phi calculates a scalar quantitypsi:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 The TORSION action with label psi calculates a scalar quantityene:the four atoms involved in the torsional angleENERGYCalculate the total potential energy of the simulation box. More details
# Define descriptorsINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=../plumed-descriptors.dat # The command: # INCLUDE FILE=../plumed-descriptors.dat # ensures PLUMED loads the contents of the file called ../plumed-descriptors.dat # The contents of this file are shown below (click the red comment to hide them).file to be included# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
#################################### # >> Alanine Dipeptide << # Aux. file - list of descriptors ####################################
# Define descriptors d1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,5 The DISTANCE action with label d1 calculates a scalar quantityd2:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,6 The DISTANCE action with label d2 calculates a scalar quantityd3:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,7 The DISTANCE action with label d3 calculates a scalar quantityd4:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,9 The DISTANCE action with label d4 calculates a scalar quantityd5:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,11 The DISTANCE action with label d5 calculates a scalar quantityd6:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,15 The DISTANCE action with label d6 calculates a scalar quantityd7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,16 The DISTANCE action with label d7 calculates a scalar quantityd8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,17 The DISTANCE action with label d8 calculates a scalar quantityd9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,19 The DISTANCE action with label d9 calculates a scalar quantityd10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,6 The DISTANCE action with label d10 calculates a scalar quantityd11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,7 The DISTANCE action with label d11 calculates a scalar quantityd12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,9 The DISTANCE action with label d12 calculates a scalar quantityd13:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,11 The DISTANCE action with label d13 calculates a scalar quantityd14:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,15 The DISTANCE action with label d14 calculates a scalar quantityd15:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,16 The DISTANCE action with label d15 calculates a scalar quantityd16:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,17 The DISTANCE action with label d16 calculates a scalar quantityd17:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,19 The DISTANCE action with label d17 calculates a scalar quantityd18:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,7 The DISTANCE action with label d18 calculates a scalar quantityd19:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,9 The DISTANCE action with label d19 calculates a scalar quantityd20:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,11 The DISTANCE action with label d20 calculates a scalar quantityd21:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,15 The DISTANCE action with label d21 calculates a scalar quantityd22:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,16 The DISTANCE action with label d22 calculates a scalar quantityd23:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,17 The DISTANCE action with label d23 calculates a scalar quantityd24:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,19 The DISTANCE action with label d24 calculates a scalar quantityd25:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,9 The DISTANCE action with label d25 calculates a scalar quantityd26:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,11 The DISTANCE action with label d26 calculates a scalar quantityd27:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,15 The DISTANCE action with label d27 calculates a scalar quantityd28:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,16 The DISTANCE action with label d28 calculates a scalar quantityd29:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,17 The DISTANCE action with label d29 calculates a scalar quantityd30:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,19 The DISTANCE action with label d30 calculates a scalar quantityd31:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,11 The DISTANCE action with label d31 calculates a scalar quantityd32:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,15 The DISTANCE action with label d32 calculates a scalar quantityd33:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,16 The DISTANCE action with label d33 calculates a scalar quantityd34:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,17 The DISTANCE action with label d34 calculates a scalar quantityd35:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,19 The DISTANCE action with label d35 calculates a scalar quantityd36:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,15 The DISTANCE action with label d36 calculates a scalar quantityd37:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,16 The DISTANCE action with label d37 calculates a scalar quantityd38:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,17 The DISTANCE action with label d38 calculates a scalar quantityd39:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,19 The DISTANCE action with label d39 calculates a scalar quantityd40:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,16 The DISTANCE action with label d40 calculates a scalar quantityd41:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,17 The DISTANCE action with label d41 calculates a scalar quantityd42:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,19 The DISTANCE action with label d42 calculates a scalar quantityd43:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,17 The DISTANCE action with label d43 calculates a scalar quantityd44:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,19 The DISTANCE action with label d44 calculates a scalar quantityd45:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,19the pair of atom that we are calculating the distance between
The DISTANCE action with label d45 calculates a scalar quantityENDPLUMED#ENDEXPANSION ../plumed-descriptors.dat # Deep-TICA CVs # here deep.node-1 --> Deep-TICA 1 # deep.node-0 --> Deep-TICA 2 deep: PYTORCH_MODEL FILE=../2_training_cvs/model_all.pt ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15,d16,d17,d18,d19,d20,d21,d22,d23,d24,d25,d26,d27,d28,d29,d30,d31,d32,d33,d34,d35,d36,d37,d38,d39,d40,d41,d42,d43,d44,d45 # Define Bias ecv: ECV_MULTITHERMAL ARG=ene TEMP_MAX=600 umb: ECV_UMBRELLAS_LINE ARG=deep.node-1 SIGMA=0.1 CV_MIN=-1.0 CV_MAX=1.0 BARRIER=40 opes: OPES_EXPANDED ARG=ecv.*,umb.* PACE=500 PRINT FMT=%g STRIDE=100 FILE=COLVAR ARG=phi,psi,ene,opes.*,deep.* ENDPLUMED </pre>Terminate plumed input. More details