Project ID: plumID:20.012
Source: COMet_Path/plumed.dat
Originally used with PLUMED version: 2.4.2
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# Plumed file generated by the COMet script

LOAD FILE=FuncPathGeneral.cpp

# The file containing the CV definitions
INCLUDE FILE=cv_definitions.dat

path: FUNCPATHGENERAL ARG=pp.proj,pp.ext,d1,d2,d3,d4 COEFFICIENTS=9.3101e-02,2.4712e-01,2.5745e-02,1.2017e-01,7.4306e-02,1.2492e-01 REFERENCE=COLVAR_PATH LAMBDA=7.4143e+02

# The file containing the CV restraints
#INCLUDE FILE=restraints.dat

# Funnel
s_cent: CONSTANT VALUES=3.0
beta_cent: CONSTANT VALUES=1.5
wall_width: CONSTANT VALUES=1.2
wall_buffer: CONSTANT VALUES=0.15

lwall: LOWER_WALLS ARG=pp.proj AT=0.0 KAPPA=2000.0 EXP=2 EPS=1
uwall: UPPER_WALLS ARG=pp.proj AT=4.5 KAPPA=2000.0 EXP=2 EPS=1

MATHEVAL ...
        LABEL=wall_center
        ARG=pp.proj,s_cent,beta_cent,wall_width,wall_buffer
        VAR=s,sc,b,h,f
        FUNC=h*(1./(1.+exp(b*(s-sc))))+f
        PERIODIC=NO
... MATHEVAL

scaling: CONSTANT VALUES=1.0
spring: CONSTANT VALUES=1000.0

MATHEVAL ...
        LABEL=wall_bias
        ARG=pp.ext,spring,wall_center,scaling
        VAR=z,k,zc,sf
        FUNC=step(z-zc)*k*(z-zc)*(z-zc)/(sf*sf)
        PERIODIC=NO
... MATHEVAL

finalbias: BIASVALUE ARG=wall_bias

#zwall: UPPER_WALLS ARG=path.z AT=0.1 KAPPA=1000000

# Metadynamics
METAD ...
 LABEL=metad
 ARG=path.s,path.z
 SIGMA=0.15,0.0004
 HEIGHT=2.0
 PACE=1000
 FILE=HILLS
 BIASFACTOR=12.0
 TEMP=300
 GRID_MIN=0.95,-0.02
 GRID_MAX=16.05,0.20
 GRID_SPACING=0.05,0.0002
 CALC_RCT
... METAD

PRINT ARG=* STRIDE=1000 FILE=COLVAR FMT=%8.4f