Project ID: plumID:19.040
Source: comet/sgoop/plumed.dat
Originally used with PLUMED version: 2.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
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phi1:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 psi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 phi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=15,17,19,25 psi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=17,19,25,27 phi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=25,27,29,35 psi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=27,29,35,37the four atoms involved in the torsional angle
cosphi1:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=phi1the input to this functionFUNC=0.5+cos(x-1.25the function you wish to evaluatePERIODIC=NO cospsi1:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the ef CUSTOM function. More detailsARG=psi1the input to this functionFUNC=0.5+cos(x-1.25the function you wish to evaluatePERIODIC=NO cosphi2:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the ef CUSTOM function. More detailsARG=phi2the input to this functionFUNC=0.5+cos(x-1.25the function you wish to evaluatePERIODIC=NO cospsi2:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the ef CUSTOM function. More detailsARG=psi2the input to this functionFUNC=0.5+cos(x-1.25the function you wish to evaluatePERIODIC=NO cosphi3:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the ef CUSTOM function. More detailsARG=phi3the input to this functionFUNC=0.5+cos(x-1.25the function you wish to evaluatePERIODIC=NO cospsi3:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the ef CUSTOM function. More detailsARG=psi3the input to this functionFUNC=0.5+cos(x-1.25the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
meta_coord:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=cosphi1,cospsi1,cosphi2,cospsi2,cosphi3,cospsi3the input to this functionVAR=c1,c2,c3,c4,c5,c6the names to give each of the arguments in the functionFUNC=0.62*c1+0.12*c2+0.57*c3+0.11*c4+0.51*c5+0.04*c6the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
metad:METADUsed to performed metadynamics on one or more collective variables. More detailsARG=meta_coordthe input for this action is the scalar output from one or more other actionsPACE=500the frequency for hill additionHEIGHT=1.5the heights of the Gaussian hillsSIGMA=0.1the widths of the Gaussian hillsFILE=HILLSa file in which the list of added hills is storedBIASFACTOR=10.0use well tempered metadynamics and use this bias factorTEMP=300.0the system temperature - this is only needed if you are doing well-tempered metadynamicsPrint quantities to a file. More detailsSTRIDE=500the frequency with which the quantities of interest should be outputARG=phi1,psi1,phi2,psi2,phi3,psi3,meta_coord,metad.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 quantitiesENDPLUMEDTerminate plumed input. More details