Project ID: plumID:19.075
Source: regtest/pycv/rt-f2/plumed.dat
Originally used with PLUMED version: 2.5.2-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# Copy of basic/rt13
g1:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1-10 c1:the numerical indexes for the set of atoms in the groupCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=g1the list of atoms which are involved the virtual atom's definition
t1:TORSIONCalculate a torsional angle. More detailsATOMS=1,6,10,15 t2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsVECTOR1=6,1two atoms that define a vectorAXIS=6,10two atoms that define an axisVECTOR2=10,15 t3:two atoms that define a vectorTORSIONCalculate a torsional angle. More detailsVECTOR1=6,1two atoms that define a vectorAXIS=20,7two atoms that define an axisVECTOR2=10,c1two atoms that define a vector
cc1:PYTHONFUNCTIONARG=t1,t2,t3 IMPORT=pythonfunction FUNCTION=cc1 PERIODIC=NO cc2:This action is not part of PLUMED and was included by using a LOAD command More detailsPYTHONFUNCTIONARG=t1,t2,t3 IMPORT=pythonfunction FUNCTION=cc2 PERIODIC=NO cc3:This action is not part of PLUMED and was included by using a LOAD command More detailsPYTHONFUNCTIONARG=t1,t2 IMPORT=pythonfunction FUNCTION=cc3 PERIODIC=NOThis action is not part of PLUMED and was included by using a LOAD command More details
# cc1: MATHEVAL ARG=t1,t2,t3 FUNC=x^2+y+0*z+1 PERIODIC=NO # cc2: MATHEVAL ARG=t1,t2,t3 FUNC=0*x^3+0*y^3+0*z^3 PERIODIC=NO # cc3: MATHEVAL ARG=t1,t2 FUNC=x^2+y^2 PERIODIC=NO
all:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=t1,t2,t3,cc1,cc2,cc3the input for this action is the scalar output from one or more other actionsVAR=a1,a2,a3,a4,a5,a6the names to give each of the arguments in the functionFUNC={ (a1+a2+a3+a4+a5+a6) / 6.0 }the function you wish to evaluatePERIODIC=NOif 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 detailsARG=allthe input for this action is the scalar output from one or more other actionsAT=0the position of the restraintSLOPE=1.0specifies that the restraint is linear and what the values of the force constants on each of the variables arePrint quantities to a file. More detailsSTRIDE=2the frequency with which the quantities of interest should be outputARG=t1,t2,t3,cc1,cc2,cc3,allthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesFMT=%6.5f ... PRINTthe format that should be used to output real numbersENDPLUMEDTerminate plumed input. More details