Project ID: plumID:19.058
Source: plumed_sphere.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
RESTARTActivate restart. More details
# This should be the COM of whole moleculeCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1-216the list of atoms which are involved the virtual atom's definitionLABEL=coma label for the action so that its output can be referenced in the input to other actions
# The difference between the largest and smallest distanceDISTANCESCalculate the distances between multiple piars of atoms More detailsGROUPA=comCalculate the distances between all the atoms in GROUPA and all the atoms in GROUPBGROUPB=1-216Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPBMIN={BETA=10}calculate the minimum valueMAX={BETA=.001}calculate the maximum valueLABEL=d1a label for the action so that its output can be referenced in the input to other actionsMOVINGRESTRAINT...Add a time-dependent, harmonic restraint on one or more variables. More detailsARG=d1.minthe input for this action is the scalar output from one or more other actionsSTEP0=0This keyword appears multiple times as STEPx with x=0,1,2,AT0=0.5ATx is equal to the position of the restraint at time STEPxKAPPA0=0.0KAPPAx is equal to the value of the force constants at time STEPxSTEP1=20000This keyword appears multiple times as STEPx with x=0,1,2,AT1=0.5ATx is equal to the position of the restraint at time STEPxKAPPA1=50000.0KAPPAx is equal to the value of the force constants at time STEPxLABEL=m1a label for the action so that its output can be referenced in the input to other actionsVERSE=L ... MOVINGRESTRAINTTells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)Print quantities to a file. More detailsARG=d1.*,m1the input for this action is the scalar output from one or more other actionsFILE=colvarthe name of the file on which to output these quantitiesSTRIDE=10the frequency with which the quantities of interest should be outputFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=10the frequency with which all the open files should be flushed