Project ID: plumID:22.003
Source: ala4/opes/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.
phi1 :TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 phi2 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=15,17,19,25 phi3 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=25,27,29,35 psi1 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 psi2 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=17,19,25,27 psi3 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=27,29,35,37 ene :the four atoms involved in the torsional angleENERGYCalculate the total potential energy of the simulation box. More details
opesOPES_METAD... #ARG=phi1,phi2,phi3On-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More detailsARG=psi1,psi2,psi3the labels of the scalars on which the bias will actPACE=500the frequency for kernel depositionBARRIER=50 #BARRIER=70the free energy barrier to be overcomeNLIST#NO_ZED ... :use neighbor list for kernels summation, faster but experimentalPrint quantities to a file. More detailsFMT=%gthe format that should be used to output real numbersSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesARGthe labels of the values that you would like to print to the fileENDPLUMEDfor i in {0..9};do mkdir phi-std-$i phi-agr-$i psi-std-$i psi-agr-$i;done for d in `ls -d p*`;do mkdir noZ-$d;done run with: cd ${dir}-$i ../../queue_gromacs.i.sh $i All combinations of the following: - good CVs ARG=phi1,phi2,phi3 - bad CVs ARG=psi1,psi2,psi3 - standard parameters BARRIER=50 - aggressive parameters BARRIER=70 - with Zed #NO_ZED - without Zed NO_ZEDTerminate plumed input. More details