Project ID: plumID:20.019
Source: Crystal-Energy-Landscapes/plumed.dat
Originally used with PLUMED version: 2.3-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#RESTART
# Avoid too skewed triclinic box cell:CELLCalculate the components of the simulation cell More details
bx:MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cell.bx,cell.axthe input to this functionFUNC=abs(x)-0.5*ythe function you wish to evaluatePERIODIC=NO cx:if 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 detailsARG=cell.cx,cell.axthe input to this functionFUNC=abs(x)-0.5*ythe function you wish to evaluatePERIODIC=NO cy:if 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 detailsARG=cell.cy,cell.bythe input to this functionFUNC=abs(x)-0.5*ythe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=bx,cx,cythe arguments on which the bias is actingAT=0.0,0.0,0.0the positions of the wallKAPPA=100000.0,100000.0,100000.0the force constant for the wallEXP=2,2,2the powers for the wallsEPS=1,1,1the values for s_i in the expression for a wallOFFSET=0.3,0.3,0.3the offset for the start of the wallLABEL=uwalla label for the action so that its output can be referenced in the input to other actions
# CV1 - Density vol:VOLUMEdensity:Calculate the volume of the simulation box. More detailsMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=volthe input to this functionFUNC=400.0/x*1.66054*118.0the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
# Constraints to force the system to stay in the gridUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=densitythe arguments on which the bias is actingAT=1800the positions of the wallKAPPA=100.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=25the offset for the start of the wallLABEL=ulimita label for the action so that its output can be referenced in the input to other actionsLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=densitythe arguments on which the bias is actingAT=1200the positions of the wallKAPPA=100.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=25the offset for the start of the wallLABEL=llimita label for the action so that its output can be referenced in the input to other actions
#CV2 - Potential Energy ene_pot:ENERGYelatt:Calculate the total potential energy of the simulation box. More detailsMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=ene_pot,uwall.bias,ulimit.bias,llimit.biasthe input to this functionVAR=a,b,c,dthe names to give each of the arguments in the functionFUNC=(a-b-c-d)/400.0+350.507the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
# WTmetaD ParametersMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=metada label for the action so that its output can be referenced in the input to other actionsARG=elatt,densitythe input for this action is the scalar output from one or more other actionsPACE=1000the frequency for hill additionHEIGHT=2.0the heights of the Gaussian hillsSIGMA=2.0,20.0the widths of the Gaussian hillsTEMP=300the system temperature - this is only needed if you are doing well-tempered metadynamicsBIASFACTOR=200.0use well tempered metadynamics and use this bias factorGRID_MIN=-120,1200the lower bounds for the gridGRID_MAX=400,1800the upper bounds for the gridGRID_BIN=5200,600 # PLUMED 2.3 syntax # REWEIGHTING_NGRID=5200,600 # REWEIGHTING_NHILLS=10 # PLUMED 2.4 syntaxthe number of bins for the gridCALC_RCT# RCT_USTRIDE=10calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]FILE=HILLS ... METADa file in which the list of added hills is storedPrint quantities to a file. More detailsSTRIDE=100the frequency with which the quantities of interest should be outputARG=elatt,density,metad.bias,metad.rbias,metad.rct,ulimit.bias,llimit.bias,uwall.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