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 the following quantities:the four atoms involved in the torsional anglepsi:
Quantity Description phi.value the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 The TORSION action with label psi calculates the following quantities:the four atoms involved in the torsional angleene:
Quantity Description psi.value the TORSION involving these atoms ENERGYCalculate the total potential energy of the simulation box. More details
# Define descriptors The ENERGY action with label ene calculates somethingINCLUDEIncludes 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 The INCLUDE action with label ../plumed-descriptors.dat calculates somethingd1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,5 The DISTANCE action with label d1 calculates the following quantities:the pair of atom that we are calculating the distance betweend2:
Quantity Description d1.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,6 The DISTANCE action with label d2 calculates the following quantities:the pair of atom that we are calculating the distance betweend3:
Quantity Description d2.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,7 The DISTANCE action with label d3 calculates the following quantities:the pair of atom that we are calculating the distance betweend4:
Quantity Description d3.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,9 The DISTANCE action with label d4 calculates the following quantities:the pair of atom that we are calculating the distance betweend5:
Quantity Description d4.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,11 The DISTANCE action with label d5 calculates the following quantities:the pair of atom that we are calculating the distance betweend6:
Quantity Description d5.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,15 The DISTANCE action with label d6 calculates the following quantities:the pair of atom that we are calculating the distance betweend7:
Quantity Description d6.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,16 The DISTANCE action with label d7 calculates the following quantities:the pair of atom that we are calculating the distance betweend8:
Quantity Description d7.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,17 The DISTANCE action with label d8 calculates the following quantities:the pair of atom that we are calculating the distance betweend9:
Quantity Description d8.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,19 The DISTANCE action with label d9 calculates the following quantities:the pair of atom that we are calculating the distance betweend10:
Quantity Description d9.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,6 The DISTANCE action with label d10 calculates the following quantities:the pair of atom that we are calculating the distance betweend11:
Quantity Description d10.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,7 The DISTANCE action with label d11 calculates the following quantities:the pair of atom that we are calculating the distance betweend12:
Quantity Description d11.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,9 The DISTANCE action with label d12 calculates the following quantities:the pair of atom that we are calculating the distance betweend13:
Quantity Description d12.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,11 The DISTANCE action with label d13 calculates the following quantities:the pair of atom that we are calculating the distance betweend14:
Quantity Description d13.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,15 The DISTANCE action with label d14 calculates the following quantities:the pair of atom that we are calculating the distance betweend15:
Quantity Description d14.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,16 The DISTANCE action with label d15 calculates the following quantities:the pair of atom that we are calculating the distance betweend16:
Quantity Description d15.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,17 The DISTANCE action with label d16 calculates the following quantities:the pair of atom that we are calculating the distance betweend17:
Quantity Description d16.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,19 The DISTANCE action with label d17 calculates the following quantities:the pair of atom that we are calculating the distance betweend18:
Quantity Description d17.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,7 The DISTANCE action with label d18 calculates the following quantities:the pair of atom that we are calculating the distance betweend19:
Quantity Description d18.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,9 The DISTANCE action with label d19 calculates the following quantities:the pair of atom that we are calculating the distance betweend20:
Quantity Description d19.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,11 The DISTANCE action with label d20 calculates the following quantities:the pair of atom that we are calculating the distance betweend21:
Quantity Description d20.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,15 The DISTANCE action with label d21 calculates the following quantities:the pair of atom that we are calculating the distance betweend22:
Quantity Description d21.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,16 The DISTANCE action with label d22 calculates the following quantities:the pair of atom that we are calculating the distance betweend23:
Quantity Description d22.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,17 The DISTANCE action with label d23 calculates the following quantities:the pair of atom that we are calculating the distance betweend24:
Quantity Description d23.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,19 The DISTANCE action with label d24 calculates the following quantities:the pair of atom that we are calculating the distance betweend25:
Quantity Description d24.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,9 The DISTANCE action with label d25 calculates the following quantities:the pair of atom that we are calculating the distance betweend26:
Quantity Description d25.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,11 The DISTANCE action with label d26 calculates the following quantities:the pair of atom that we are calculating the distance betweend27:
Quantity Description d26.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,15 The DISTANCE action with label d27 calculates the following quantities:the pair of atom that we are calculating the distance betweend28:
Quantity Description d27.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,16 The DISTANCE action with label d28 calculates the following quantities:the pair of atom that we are calculating the distance betweend29:
Quantity Description d28.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,17 The DISTANCE action with label d29 calculates the following quantities:the pair of atom that we are calculating the distance betweend30:
Quantity Description d29.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,19 The DISTANCE action with label d30 calculates the following quantities:the pair of atom that we are calculating the distance betweend31:
Quantity Description d30.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,11 The DISTANCE action with label d31 calculates the following quantities:the pair of atom that we are calculating the distance betweend32:
Quantity Description d31.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,15 The DISTANCE action with label d32 calculates the following quantities:the pair of atom that we are calculating the distance betweend33:
Quantity Description d32.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,16 The DISTANCE action with label d33 calculates the following quantities:the pair of atom that we are calculating the distance betweend34:
Quantity Description d33.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,17 The DISTANCE action with label d34 calculates the following quantities:the pair of atom that we are calculating the distance betweend35:
Quantity Description d34.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,19 The DISTANCE action with label d35 calculates the following quantities:the pair of atom that we are calculating the distance betweend36:
Quantity Description d35.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,15 The DISTANCE action with label d36 calculates the following quantities:the pair of atom that we are calculating the distance betweend37:
Quantity Description d36.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,16 The DISTANCE action with label d37 calculates the following quantities:the pair of atom that we are calculating the distance betweend38:
Quantity Description d37.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,17 The DISTANCE action with label d38 calculates the following quantities:the pair of atom that we are calculating the distance betweend39:
Quantity Description d38.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,19 The DISTANCE action with label d39 calculates the following quantities:the pair of atom that we are calculating the distance betweend40:
Quantity Description d39.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,16 The DISTANCE action with label d40 calculates the following quantities:the pair of atom that we are calculating the distance betweend41:
Quantity Description d40.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,17 The DISTANCE action with label d41 calculates the following quantities:the pair of atom that we are calculating the distance betweend42:
Quantity Description d41.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,19 The DISTANCE action with label d42 calculates the following quantities:the pair of atom that we are calculating the distance betweend43:
Quantity Description d42.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,17 The DISTANCE action with label d43 calculates the following quantities:the pair of atom that we are calculating the distance betweend44:
Quantity Description d43.value the DISTANCE between this pair of atoms DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,19 The DISTANCE action with label d44 calculates the following quantities:the pair of atom that we are calculating the distance betweend45:
Quantity Description d44.value the DISTANCE between this pair of atoms DISTANCECalculate 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 the following quantities:
Quantity Description d45.value the DISTANCE between this pair of atoms ENDPLUMED#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