Project ID: plumID:21.023
Source: Data-ala3/ala3-vacuum-wtm-rct-ustride-50-bf5/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
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# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
energy:ENERGYphi-1: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-1:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional angleNOPBCphi-2:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=15,17,19,25the four atoms involved in the torsional angleNOPBCpsi-2:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=17,19,25,27the four atoms involved in the torsional angleNOPBCphi-3:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=25,27,29,35the four atoms involved in the torsional angleNOPBCpsi-3:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=27,29,35,37the four atoms involved in the torsional angleNOPBCignore the periodic boundary conditions when calculating distances
d1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=1,5the 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=1,6the 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=1,7the 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=1,9the 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=1,11the 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=1,15the 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=1,16the 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=1,17the 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=1,19the 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=1,21the 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=1,25the 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=1,26the 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=1,27the 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=1,29the 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=1,31the 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=1,35the 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=1,36the 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=1,37the 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=1,39the 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=5,6the 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=5,7the 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=5,9the 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=5,11the 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=5,15the 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=5,16the 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=5,17the 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=5,19the 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=5,21the 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=5,25the 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=5,26the 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=5,27the 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=5,29the 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=5,31the 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=5,35the 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=5,36the 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=5,37the 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=5,39the 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=6,7the 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=6,9the 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=6,11the 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=6,15the 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=6,16the 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=6,17the 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=6,19the 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=6,21the pair of atom that we are calculating the distance betweenNOPBCd46:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,25the pair of atom that we are calculating the distance betweenNOPBCd47:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,26the pair of atom that we are calculating the distance betweenNOPBCd48:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,27the pair of atom that we are calculating the distance betweenNOPBCd49:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,29the pair of atom that we are calculating the distance betweenNOPBCd50:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,31the pair of atom that we are calculating the distance betweenNOPBCd51:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,35the pair of atom that we are calculating the distance betweenNOPBCd52:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,36the pair of atom that we are calculating the distance betweenNOPBCd53:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,37the pair of atom that we are calculating the distance betweenNOPBCd54:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=6,39the pair of atom that we are calculating the distance betweenNOPBCd55: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 betweenNOPBCd56: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 betweenNOPBCd57: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 betweenNOPBCd58: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 betweenNOPBCd59: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 betweenNOPBCd60: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 betweenNOPBCd61:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,21the pair of atom that we are calculating the distance betweenNOPBCd62:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,25the pair of atom that we are calculating the distance betweenNOPBCd63:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,26the pair of atom that we are calculating the distance betweenNOPBCd64:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,27the pair of atom that we are calculating the distance betweenNOPBCd65:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,29the pair of atom that we are calculating the distance betweenNOPBCd66:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,31the pair of atom that we are calculating the distance betweenNOPBCd67:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,35the pair of atom that we are calculating the distance betweenNOPBCd68:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,36the pair of atom that we are calculating the distance betweenNOPBCd69:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,37the pair of atom that we are calculating the distance betweenNOPBCd70:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=7,39the pair of atom that we are calculating the distance betweenNOPBCd71: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 betweenNOPBCd72: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 betweenNOPBCd73: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 betweenNOPBCd74: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 betweenNOPBCd75: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 betweenNOPBCd76:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,21the pair of atom that we are calculating the distance betweenNOPBCd77:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,25the pair of atom that we are calculating the distance betweenNOPBCd78:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,26the pair of atom that we are calculating the distance betweenNOPBCd79:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,27the pair of atom that we are calculating the distance betweenNOPBCd80:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,29the pair of atom that we are calculating the distance betweenNOPBCd81:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,31the pair of atom that we are calculating the distance betweenNOPBCd82:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,35the pair of atom that we are calculating the distance betweenNOPBCd83:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,36the pair of atom that we are calculating the distance betweenNOPBCd84:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,37the pair of atom that we are calculating the distance betweenNOPBCd85:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=9,39the pair of atom that we are calculating the distance betweenNOPBCd86: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 betweenNOPBCd87: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 betweenNOPBCd88: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 betweenNOPBCd89: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 betweenNOPBCd90:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,21the pair of atom that we are calculating the distance betweenNOPBCd91:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,25the pair of atom that we are calculating the distance betweenNOPBCd92:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,26the pair of atom that we are calculating the distance betweenNOPBCd93:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,27the pair of atom that we are calculating the distance betweenNOPBCd94:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,29the pair of atom that we are calculating the distance betweenNOPBCd95:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,31the pair of atom that we are calculating the distance betweenNOPBCd96:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,35the pair of atom that we are calculating the distance betweenNOPBCd97:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,36the pair of atom that we are calculating the distance betweenNOPBCd98:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,37the pair of atom that we are calculating the distance betweenNOPBCd99:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=11,39the pair of atom that we are calculating the distance betweenNOPBCd100: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 betweenNOPBCd101: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 betweenNOPBCd102: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 betweenNOPBCd103:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,21the pair of atom that we are calculating the distance betweenNOPBCd104:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,25the pair of atom that we are calculating the distance betweenNOPBCd105:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,26the pair of atom that we are calculating the distance betweenNOPBCd106:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,27the pair of atom that we are calculating the distance betweenNOPBCd107:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,29the pair of atom that we are calculating the distance betweenNOPBCd108:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,31the pair of atom that we are calculating the distance betweenNOPBCd109:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,35the pair of atom that we are calculating the distance betweenNOPBCd110:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,36the pair of atom that we are calculating the distance betweenNOPBCd111:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,37the pair of atom that we are calculating the distance betweenNOPBCd112:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=15,39the pair of atom that we are calculating the distance betweenNOPBCd113: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 betweenNOPBCd114: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 betweenNOPBCd115:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,21the pair of atom that we are calculating the distance betweenNOPBCd116:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,25the pair of atom that we are calculating the distance betweenNOPBCd117:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,26the pair of atom that we are calculating the distance betweenNOPBCd118:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,27the pair of atom that we are calculating the distance betweenNOPBCd119:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,29the pair of atom that we are calculating the distance betweenNOPBCd120:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,31the pair of atom that we are calculating the distance betweenNOPBCd121:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,35the pair of atom that we are calculating the distance betweenNOPBCd122:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,36the pair of atom that we are calculating the distance betweenNOPBCd123:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,37the pair of atom that we are calculating the distance betweenNOPBCd124:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=16,39the pair of atom that we are calculating the distance betweenNOPBCd125: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 betweenNOPBCd126:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,21the pair of atom that we are calculating the distance betweenNOPBCd127:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,25the pair of atom that we are calculating the distance betweenNOPBCd128:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,26the pair of atom that we are calculating the distance betweenNOPBCd129:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,27the pair of atom that we are calculating the distance betweenNOPBCd130:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,29the pair of atom that we are calculating the distance betweenNOPBCd131:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,31the pair of atom that we are calculating the distance betweenNOPBCd132:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,35the pair of atom that we are calculating the distance betweenNOPBCd133:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,36the pair of atom that we are calculating the distance betweenNOPBCd134:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,37the pair of atom that we are calculating the distance betweenNOPBCd135:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=17,39the pair of atom that we are calculating the distance betweenNOPBCd136:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,21the pair of atom that we are calculating the distance betweenNOPBCd137:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,25the pair of atom that we are calculating the distance betweenNOPBCd138:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,26the pair of atom that we are calculating the distance betweenNOPBCd139:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,27the pair of atom that we are calculating the distance betweenNOPBCd140:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,29the pair of atom that we are calculating the distance betweenNOPBCd141:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,31the pair of atom that we are calculating the distance betweenNOPBCd142:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,35the pair of atom that we are calculating the distance betweenNOPBCd143:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,36the pair of atom that we are calculating the distance betweenNOPBCd144:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,37the pair of atom that we are calculating the distance betweenNOPBCd145:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=19,39the pair of atom that we are calculating the distance betweenNOPBCd146:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,25the pair of atom that we are calculating the distance betweenNOPBCd147:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,26the pair of atom that we are calculating the distance betweenNOPBCd148:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,27the pair of atom that we are calculating the distance betweenNOPBCd149:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,29the pair of atom that we are calculating the distance betweenNOPBCd150:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,31the pair of atom that we are calculating the distance betweenNOPBCd151:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,35the pair of atom that we are calculating the distance betweenNOPBCd152:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,36the pair of atom that we are calculating the distance betweenNOPBCd153:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,37the pair of atom that we are calculating the distance betweenNOPBCd154:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=21,39the pair of atom that we are calculating the distance betweenNOPBCd155:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,26the pair of atom that we are calculating the distance betweenNOPBCd156:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,27the pair of atom that we are calculating the distance betweenNOPBCd157:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,29the pair of atom that we are calculating the distance betweenNOPBCd158:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,31the pair of atom that we are calculating the distance betweenNOPBCd159:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,35the pair of atom that we are calculating the distance betweenNOPBCd160:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,36the pair of atom that we are calculating the distance betweenNOPBCd161:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,37the pair of atom that we are calculating the distance betweenNOPBCd162:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=25,39the pair of atom that we are calculating the distance betweenNOPBCd163:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=26,27the pair of atom that we are calculating the distance betweenNOPBCd164:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=26,29the pair of atom that we are calculating the distance betweenNOPBCd165:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=26,31the pair of atom that we are calculating the distance betweenNOPBCd166:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=26,35the pair of atom that we are calculating the distance betweenNOPBCd167:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=26,36the pair of atom that we are calculating the distance betweenNOPBCd168:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=26,37the pair of atom that we are calculating the distance betweenNOPBCd169:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=26,39the pair of atom that we are calculating the distance betweenNOPBCd170:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=27,29the pair of atom that we are calculating the distance betweenNOPBCd171:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=27,31the pair of atom that we are calculating the distance betweenNOPBCd172:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=27,35the pair of atom that we are calculating the distance betweenNOPBCd173:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=27,36the pair of atom that we are calculating the distance betweenNOPBCd174:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=27,37the pair of atom that we are calculating the distance betweenNOPBCd175:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=27,39the pair of atom that we are calculating the distance betweenNOPBCd176:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=29,31the pair of atom that we are calculating the distance betweenNOPBCd177:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=29,35the pair of atom that we are calculating the distance betweenNOPBCd178:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=29,36the pair of atom that we are calculating the distance betweenNOPBCd179:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=29,37the pair of atom that we are calculating the distance betweenNOPBCd180:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=29,39the pair of atom that we are calculating the distance betweenNOPBCd181:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=31,35the pair of atom that we are calculating the distance betweenNOPBCd182:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=31,36the pair of atom that we are calculating the distance betweenNOPBCd183:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=31,37the pair of atom that we are calculating the distance betweenNOPBCd184:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=31,39the pair of atom that we are calculating the distance betweenNOPBCd185:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=35,36the pair of atom that we are calculating the distance betweenNOPBCd186:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=35,37the pair of atom that we are calculating the distance betweenNOPBCd187:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=35,39the pair of atom that we are calculating the distance betweenNOPBCd188:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=36,37the pair of atom that we are calculating the distance betweenNOPBCd189:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=36,39the pair of atom that we are calculating the distance betweenNOPBCd190:ignore the periodic boundary conditions when calculating distancesDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=37,39the pair of atom that we are calculating the distance betweenNOPBCignore the periodic boundary conditions when calculating distancesMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=mtda label for the action so that its output can be referenced in the input to other actionsARG=phi-1,phi-2,phi-3the input for this action is the scalar output from one or more other actionsPACE=500the frequency for hill additionSIGMA=0.2,0.2,0.2the widths of the Gaussian hillsHEIGHT=1.2the heights of the Gaussian hillsBIASFACTOR=5use well tempered metadynamics and use this bias factorGRID_MIN=-pi,-pi,-pithe lower bounds for the gridGRID_MAX=pi,pi,pithe upper bounds for the gridGRID_BIN=200,200,200the number of bins for the gridCALC_RCTcalculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]RCT_USTRIDE=50 ... METADthe update stride for calculating the $c(t) $ reweighting factorPrint 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