Project ID: plumID:21.020
Source: hbr/smd/plumed.inp
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
UNITSThis command sets the internal units for the code. More detailsLENGTH=Athe units of lengthsTIME=fsthe units of time
d1:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=10,11the 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=11,1the 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=10,2the 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=11,2the 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=10,1the 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=1,2the pair of atom that we are calculating the distance betweenNOPBCignore the periodic boundary conditions when calculating distances
uwall:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=d1,d2,d3,d4,d5,d6the arguments on which the bias is actingAT=3.0,3.0,3.0,3.0,3.0,3.0the positions of the wallKAPPA=100,100,100,100,100,100the force constant for the wall
cv:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=d1,d2,d3,d4,d5,d6the input to this functionCOEFFICIENTS=0.661,-0.656,-0.328,0.011,-0.021,0.157the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionMOVINGRESTRAINT...Add a time-dependent, harmonic restraint on one or more variables. More detailsARG=cvthe input for this action is the scalar output from one or more other actionsSTEP0=0This keyword appears multiple times as STEP$x$ with x=0,1,2,AT0=-2.0AT$x$ is equal to the position of the restraint at time STEP$x$KAPPA0=10000.0KAPPA$x$ is equal to the value of the force constants at time STEP$x$STEP1=20000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT1=1.0AT$x$ is equal to the position of the restraint at time STEP$x$KAPPA1=10000.0KAPPA$x$ is equal to the value of the force constants at time STEP$x$LABEL=res ... MOVINGRESTRAINTa label for the action so that its output can be referenced in the input to other actionsFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=2000the frequency with which all the open files should be flushedPrint quantities to a file. More detailsARG=d1,d2,d3,d4,d5,d6,cv,res.workthe input for this action is the scalar output from one or more other actionsSTRIDE=2the frequency with which the quantities of interest should be outputFILE=colvarthe name of the file on which to output these quantities