Project ID: plumID:21.030
Source: plumed-nest/nrpe/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 onv2.9
tested onmaster
#! vim:ft=plumed

#RESTART # read in ene from WTE equil
ene:
ENERGY
Calculate the total potential energy of the simulation box. More details

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

# WTE
METAD
Used to performed metadynamics on one or more collective variables. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=ene
PACE
the frequency for hill addition
=5000
BIASFACTOR
use well tempered metadynamics and use this bias factor
=60.0
HEIGHT
the heights of the Gaussian hills
=2.0
SIGMA
the widths of the Gaussian hills
=150
GRID_MIN
the lower bounds for the grid
=-500000
GRID_MAX
the upper bounds for the grid
=-100000
FILE
a file in which the list of added hills is stored
=HILLS_ene
LABEL
a label for the action so that its output can be referenced in the input to other actions
=wtemetad ... METAD
PBMETAD
Used to performed Parallel Bias metadynamics. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=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
SIGMA
the 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
HEIGHT
the height of the Gaussian hills, one for all biases
=2.5 #kj/mol
PACE
the frequency for hill addition, one for all biases
=1000
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=140 #baseBF x sqrt(NCV) ~ 100 (BF = ~12 for 10kcal/mol hill height cis/trans isom, CV=131) # TEMP=300
GRID_MIN
the 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_MAX
the 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
LABEL
a label for the action so that its output can be referenced in the input to other actions
=pb
FILE
files 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
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
STRIDE
the frequency with which the quantities of interest should be output
=250
FILE
the name of the file on which to output these quantities
=COLVAR