**Project ID:** plumID:21.028

**Source:** alanine/deepDA_enhanced_sampling/plumed.dat

**Originally used with PLUMED version:** 2.7

**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.phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15the four atoms involved in the torsional anglepsi:TORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional anglex1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,5the pair of atom that we are calculating the distance betweenx2:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,6the pair of atom that we are calculating the distance betweenx3:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,7the pair of atom that we are calculating the distance betweenx4:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,9the pair of atom that we are calculating the distance betweenx5:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,11the pair of atom that we are calculating the distance betweenx6:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,15the pair of atom that we are calculating the distance betweenx7:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,16the pair of atom that we are calculating the distance betweenx8:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,17the pair of atom that we are calculating the distance betweenx9:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,19the pair of atom that we are calculating the distance betweenx10:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,6the pair of atom that we are calculating the distance betweenx11:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,7the pair of atom that we are calculating the distance betweenx12:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,9the pair of atom that we are calculating the distance betweenx13:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,11the pair of atom that we are calculating the distance betweenx14:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,15the pair of atom that we are calculating the distance betweenx15:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,16the pair of atom that we are calculating the distance betweenx16:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,17the pair of atom that we are calculating the distance betweenx17:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,19the pair of atom that we are calculating the distance betweenx18:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,7the pair of atom that we are calculating the distance betweenx19:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,9the pair of atom that we are calculating the distance betweenx20:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,11the pair of atom that we are calculating the distance betweenx21:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,15the pair of atom that we are calculating the distance betweenx22:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,16the pair of atom that we are calculating the distance betweenx23:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,17the pair of atom that we are calculating the distance betweenx24:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,19the pair of atom that we are calculating the distance betweenx25:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,9the pair of atom that we are calculating the distance betweenx26:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,11the pair of atom that we are calculating the distance betweenx27:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,15the pair of atom that we are calculating the distance betweenx28:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,16the pair of atom that we are calculating the distance betweenx29:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,17the pair of atom that we are calculating the distance betweenx30:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,19the pair of atom that we are calculating the distance betweenx31:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,11the pair of atom that we are calculating the distance betweenx32:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,15the pair of atom that we are calculating the distance betweenx33:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,16the pair of atom that we are calculating the distance betweenx34:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,17the pair of atom that we are calculating the distance betweenx35:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,19the pair of atom that we are calculating the distance betweenx36:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,15the pair of atom that we are calculating the distance betweenx37:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,16the pair of atom that we are calculating the distance betweenx38:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,17the pair of atom that we are calculating the distance betweenx39:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,19the pair of atom that we are calculating the distance betweenx40:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,16the pair of atom that we are calculating the distance betweenx41:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,17the pair of atom that we are calculating the distance betweenx42:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,19the pair of atom that we are calculating the distance betweenx43:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,17the pair of atom that we are calculating the distance betweenx44:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,19the pair of atom that we are calculating the distance betweenx45:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,19the pair of atom that we are calculating the distance betweendeepDA:PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More detailsFILE=deepDA_alanine.ptFilename of the PyTorch compiled modelARG=the input for this action is the scalar output from one or more other actionsx1,x2,x3,x4,x5,x6,x7,x8,x9,x10,x11,x12,x13,x14,x15,x16,x17,x18,x19,x20,x21,x22,x23,x24,x25,x26,x27,x28,x29,x30,x31,x32,x33,x34,x35,x36,x37,x38,x39,x40,x41,x42,x43,x44,x45

#DEFINE OPES CALCULATIONopes:OPES_METAD...On-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More detailsARG=the input for this action is the scalar output from one or more other actionsdeepDA.node-0PACE=500the frequency for kernel depositionSIGMA=0.2the initial widths of the kernelsBARRIER=30 ...the free energy barrier to be overcome

# print the values on colvarPrint quantities to a file. More detailsARG=the input for this action is the scalar output from one or more other actionsphi,psi,deepDA.node-0,opesSTRIDE=500the frequency with which the quantities of interest should be outputFILE=colvarthe name of the file on which to output these quantities