Project ID: plumID:19.055
Source: AceProProProNH2/plumed.dat
Originally used with PLUMED version: 2.5.0
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
TORSIONCalculate a torsional angle. More detailsLABEL=angle1a label for the action so that its output can be referenced in the input to other actionsATOMS=1,5,7,17the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsLABEL=angle2a label for the action so that its output can be referenced in the input to other actionsATOMS=17,19,21,31the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsLABEL=angle3a label for the action so that its output can be referenced in the input to other actionsATOMS=31,33,35,45the four atoms involved in the torsional angleMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=sc1a label for the action so that its output can be referenced in the input to other actionsARG=angle1the input to this functionVAR=a1the names to give each of the arguments in the functionFUNC=cos(a1/2.0the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=sc2a label for the action so that its output can be referenced in the input to other actionsARG=angle2the input to this functionVAR=a2the names to give each of the arguments in the functionFUNC=cos(a2/2.0the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=sc3a label for the action so that its output can be referenced in the input to other actionsARG=angle3the input to this functionVAR=a3the names to give each of the arguments in the functionFUNC=cos(a3/2.0the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionCOMBINECalculate a polynomial combination of a set of other variables. More detailsLABEL=sca label for the action so that its output can be referenced in the input to other actionsARG=sc1,sc2,sc3the input to this functionPOWERS=2,2,2the powers to which you are raising each of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionMETADUsed to performed metadynamics on one or more collective variables. More detailsARG=scthe input for this action is the scalar output from one or more other actionsSIGMA=0.1the widths of the Gaussian hillsHEIGHT=4the heights of the Gaussian hillsPACE=1the frequency for hill additionWALKERS_MPISwitch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIRFLYING_GAUSSIANSwitch on flying Gaussian method, must be used with WALKERS_MPIFILE=HILLSa file in which the list of added hills is storedLABEL=restrainta label for the action so that its output can be referenced in the input to other actionsPrint quantities to a file. More detailsARG=sc,restraint.biasthe input for this action is the scalar output from one or more other actionsSTRIDE=100the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities