Project ID: plumID:21.030
Source: plumed-nest/nspe/plumed.dat
Originally used with PLUMED version: 2.4
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
tested onv2.10
tested onmaster
#! vim:ft=plumed

#RESTART 
#DEBUG logActivity FILE=debug.dat

ene: ENERGYCalculate the total potential energy of the simulation box. More details

INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=cn.dat
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=cv.dat
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=ab.dat

# WTE
METADUsed to performed metadynamics on one or more collective variables. More details ...
ARGthe labels of the scalars on which the bias will act=ene
PACEthe frequency for hill addition=5000 BIASFACTORuse well tempered metadynamics and use this bias factor=60.0 HEIGHTthe heights of the Gaussian hills=2.0
SIGMAthe widths of the Gaussian hills=150
GRID_MINthe lower bounds for the grid=-500000 GRID_MAXthe upper bounds for the grid=-100000
FILE a file in which the list of added hills is stored=../HILLS_ene
LABELa label for the action so that its output can be referenced in the input to other actions=wtemetad
... METAD

PBMETADUsed to performed Parallel Bias metadynamics. More details ...
  ARGthe labels of the scalars on which the bias will act=c,c1,c2,c3,c4,c5,c6,c7,c8,c9,c10,c11,c12,c13,c14,c15,c16,c17,c18,c19,c20,c21,c22,c23,c24,c25,c26,c27,c28,c29,c30,c31,c32,c33,c34,c35,c36,c37,c38,c39,c40,c41,c42,c43,c44,c45,c46,c47,c48,c49,c50,c51,c52,c53,c54,c55,c56,c57,c58,c59,c60,c61,c62,c63,c64,c65,c66,rg,alpha_d_plus,alpha_d_minus,alpha_plus,alpha_minus,c7beta_plus,c7beta_minus,alpha_d_plus_trans,alpha_d_minus_trans,alpha_plus_trans,alpha_minus_trans,c7beta_plus_trans,c7beta_minus_trans,omega0,omega1,omega2,omega3,omega4,omega5,omega6,omega7,omega8,omega9,omega10,phi0,phi1,phi2,phi3,phi4,phi5,phi6,phi7,phi8,phi9,phi10,psi0,psi1,psi2,psi3,psi4,psi5,psi6,psi7,psi8,psi9,psi10,psi11,chi0,chi1,chi2,chi3,chi4,chi5,chi6,chi7,chi8,chi9,chi10,chi11,chi20,chi21,chi22,chi23,chi24,chi25,chi26,chi27,chi28,chi29,chi210,chi211
  SIGMAthe widths of the Gaussian hills=0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.1,1,1,1,1,1,1,1,1,1,1,1,1,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35
  HEIGHTthe height of the Gaussian hills, one for all biases=2.5 #kj/mol
  PACEthe frequency for hill addition, one for all biases=1000
  BIASFACTORuse well tempered metadynamics with this bias factor, one for all biases=140 #max rule baseBF x sqrt(NCV) ~ 100 (BF = ~12 for 10kcal/mol hill height cis/trans isom, CV=131)
#  TEMP=300
  GRID_MINthe lower bounds for the grid=-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,0,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-1,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi
  GRID_MAXthe upper bounds for the grid=40,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,3,50,50,50,50,50,50,50,50,50,50,50,50,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi
  LABELa label for the action so that its output can be referenced in the input to other actions=pb
  FILEfiles in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found=../HILLS_cn,../HILLS_c1,../HILLS_c2,../HILLS_c3,../HILLS_c4,../HILLS_c5,../HILLS_c6,../HILLS_c7,../HILLS_c8,../HILLS_c9,../HILLS_c10,../HILLS_c11,../HILLS_c12,../HILLS_c13,../HILLS_c14,../HILLS_c15,../HILLS_c16,../HILLS_c17,../HILLS_c18,../HILLS_c19,../HILLS_c20,../HILLS_c21,../HILLS_c22,../HILLS_c23,../HILLS_c24,../HILLS_c25,../HILLS_c26,../HILLS_c27,../HILLS_c28,../HILLS_c29,../HILLS_c30,../HILLS_c31,../HILLS_c32,../HILLS_c33,../HILLS_c34,../HILLS_c35,../HILLS_c36,../HILLS_c37,../HILLS_c38,../HILLS_c39,../HILLS_c40,../HILLS_c41,../HILLS_c42,../HILLS_c43,../HILLS_c44,../HILLS_c45,../HILLS_c46,../HILLS_c47,../HILLS_c48,../HILLS_c49,../HILLS_c50,../HILLS_c51,../HILLS_c52,../HILLS_c53,../HILLS_c54,../HILLS_c55,../HILLS_c56,../HILLS_c57,../HILLS_c58,../HILLS_c59,../HILLS_c60,../HILLS_c61,../HILLS_c62,../HILLS_c63,../HILLS_c64,../HILLS_c65,../HILLS_c66,../HILLS_rg,../HILLS_alpha_d_plus,../HILLS_alpha_d_minus,../HILLS_alpha_plus,../HILLS_alpha_minus,../HILLS_c7beta_plus,../HILLS_c7beta_minus,../HILLS_alpha_d_plus_trans,../HILLS_alpha_d_minus_trans,../HILLS_alpha_plus_trans,../HILLS_alpha_minus_trans,../HILLS_c7beta_plus_trans,../HILLS_c7beta_minus_trans,../HILLS_omega0,../HILLS_omega1,../HILLS_omega2,../HILLS_omega3,../HILLS_omega4,../HILLS_omega5,../HILLS_omega6,../HILLS_omega7,../HILLS_omega8,../HILLS_omega9,../HILLS_omega10,../HILLS_phi0,../HILLS_phi1,../HILLS_phi2,../HILLS_phi3,../HILLS_phi4,../HILLS_phi5,../HILLS_phi6,../HILLS_phi7,../HILLS_phi8,../HILLS_phi9,../HILLS_phi10,../HILLS_psi0,../HILLS_psi1,../HILLS_psi2,../HILLS_psi3,../HILLS_psi4,../HILLS_psi5,../HILLS_psi6,../HILLS_psi7,../HILLS_psi8,../HILLS_psi9,../HILLS_psi10,../HILLS_psi11,../HILLS_chi0,../HILLS_chi1,../HILLS_chi2,../HILLS_chi3,../HILLS_chi4,../HILLS_chi5,../HILLS_chi6,../HILLS_chi7,../HILLS_chi8,../HILLS_chi9,../HILLS_chi10,../HILLS_chi11,../HILLS_chi20,../HILLS_chi21,../HILLS_chi22,../HILLS_chi23,../HILLS_chi24,../HILLS_chi25,../HILLS_chi26,../HILLS_chi27,../HILLS_chi28,../HILLS_chi29,../HILLS_chi210,../HILLS_chi211
... PBMETAD

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=1000 FILEthe name of the file on which to output these quantities=COLVAR