Project ID: plumID:21.049
Source: 3ad_cycle/plumed.7.dat
Originally used with PLUMED version: 2.6
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
LOADLoads a library, possibly defining new actions. More detailsFILE=../PathCV.cppfile to be loadedUNITSThis command sets the internal units for the code. More detailsLENGTH=Athe units of lengthsTIME=psthe units of timeENERGY=kcal/molthe units of energy
phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 phic:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15the four atoms involved in the torsional angleCOSINEphis:calculate cosine instead of dihedralCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=phithe input to this functionFUNC=sin(xthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
psi:TORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 psic:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional angleCOSINEpsis:calculate cosine instead of dihedralCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=psithe input to this functionFUNC=sin(xthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionPATHCVLABEL=pcv ARG=phic,phis,psic,psis INFILE=in_cycle.input HALFLIFE=1000 PACE=250 WALKERS_RSTRIDE=250 WALKERS_ID=7 WALKERS_N=8 WALKERS_DIRThis action is not part of PLUMED and was included by using a LOAD command More detailsUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=pcv.zthe arguments on which the bias is actingAT=0.0the positions of the wallKAPPA=50.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=tubea label for the action so that its output can be referenced in the input to other actions
c:CONSTANTCreate a constant value that can be passed to actions More detailsVALUE=-1 s:the single number that you would like to storeCOMBINECalculate a polynomial combination of a set of other variables. More detailsARG=pcv.s,cthe input to this functionCOEFFICIENTS=2.,1the coefficients of the arguments in your functionPERIODIC=-1,1if the output of your function is periodic then you should specify the periodicity of the functionRESTRAINTAdds harmonic and/or linear restraints on one or more variables. More detailsLABEL=anchora label for the action so that its output can be referenced in the input to other actionsARG=phi,psithe arguments on which the bias is actingAT=1.1,-0.8the position of the restraintKAPPA=50.0,50.0specifies that the restraint is harmonic and what the values of the force constants on each of the variables arePrint quantities to a file. More detailsSTRIDE=10the frequency with which the quantities of interest should be outputARG=phic,phis,psic,psis,phi,psi,s,pcv.s,pcv.z,anchor.bias,tube.biasthe input for this action is the scalar output from one or more other actionsFILE=./COLVARthe name of the file on which to output these quantities