Project ID: plumID:21.023
Source: Data-ala1/ala1-vacuum-pt/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
Click on the labels of the actions for more information on what each action computes
 |
 |
energy:ENERGYphi:Calculate the total potential energy of the simulation box. More detailsTORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15the four atoms involved in the torsional angleNOPBCpsi:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional angleNOPBCtheta:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=6,5,7,9the four atoms involved in the torsional angleNOPBCd1:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,5the pair of atom that we are calculating the distance betweenNOPBCd2:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,6the pair of atom that we are calculating the distance betweenNOPBCd3:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,7the pair of atom that we are calculating the distance betweenNOPBCd4:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,9the pair of atom that we are calculating the distance betweenNOPBCd5:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,11the pair of atom that we are calculating the distance betweenNOPBCd6:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,15the pair of atom that we are calculating the distance betweenNOPBCd7:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,16the pair of atom that we are calculating the distance betweenNOPBCd8:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,17the pair of atom that we are calculating the distance betweenNOPBCd9:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2,19the pair of atom that we are calculating the distance betweenNOPBCd10:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,6the pair of atom that we are calculating the distance betweenNOPBCd11:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,7the pair of atom that we are calculating the distance betweenNOPBCd12:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,9the pair of atom that we are calculating the distance betweenNOPBCd13:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,11the pair of atom that we are calculating the distance betweenNOPBCd14:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,15the pair of atom that we are calculating the distance betweenNOPBCd15:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,16the pair of atom that we are calculating the distance betweenNOPBCd16:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,17the pair of atom that we are calculating the distance betweenNOPBCd17:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5,19the pair of atom that we are calculating the distance betweenNOPBCd18:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,7the pair of atom that we are calculating the distance betweenNOPBCd19:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,9the pair of atom that we are calculating the distance betweenNOPBCd20:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,11the pair of atom that we are calculating the distance betweenNOPBCd21:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,15the pair of atom that we are calculating the distance betweenNOPBCd22:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,16the pair of atom that we are calculating the distance betweenNOPBCd23:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,17the pair of atom that we are calculating the distance betweenNOPBCd24:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,19the pair of atom that we are calculating the distance betweenNOPBCd25:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,9the pair of atom that we are calculating the distance betweenNOPBCd26:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,11the pair of atom that we are calculating the distance betweenNOPBCd27:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,15the pair of atom that we are calculating the distance betweenNOPBCd28:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,16the pair of atom that we are calculating the distance betweenNOPBCd29:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,17the pair of atom that we are calculating the distance betweenNOPBCd30:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,19the pair of atom that we are calculating the distance betweenNOPBCd31:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,11the pair of atom that we are calculating the distance betweenNOPBCd32:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,15the pair of atom that we are calculating the distance betweenNOPBCd33:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,16the pair of atom that we are calculating the distance betweenNOPBCd34:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,17the pair of atom that we are calculating the distance betweenNOPBCd35:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,19the pair of atom that we are calculating the distance betweenNOPBCd36:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,15the pair of atom that we are calculating the distance betweenNOPBCd37:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,16the pair of atom that we are calculating the distance betweenNOPBCd38:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,17the pair of atom that we are calculating the distance betweenNOPBCd39:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,19the pair of atom that we are calculating the distance betweenNOPBCd40:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,16the pair of atom that we are calculating the distance betweenNOPBCd41:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,17the pair of atom that we are calculating the distance betweenNOPBCd42:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,19the pair of atom that we are calculating the distance betweenNOPBCd43:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,17the pair of atom that we are calculating the distance betweenNOPBCd44:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,19the pair of atom that we are calculating the distance betweenNOPBCd45:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,19the pair of atom that we are calculating the distance betweenNOPBCignore the periodic boundary conditions when calculating distancesPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=colvar.data ... PRINTthe name of the file on which to output these quantities