Project ID: plumID:21.030
Source: plumed-nest/sarc/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 # read in ene from WTE equil 

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=ab.dat
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=cv.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=-400000 GRID_MAXthe upper bounds for the grid=-200000
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=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
  SIGMAthe widths of the Gaussian hills=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
	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=75 #max rule baseBF x sqrt(NCV) ~ 100 (BF = ~12 for 10kcal/mol hill height cis/trans isom, CV=131)
  GRID_MINthe lower bounds for the grid=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
  GRID_MAXthe upper bounds for the grid=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
  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_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
... 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=250 FILEthe name of the file on which to output these quantities=COLVAR