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: CELL

bx: MATHEVAL ARG=cell.bx,cell.ax FUNC=abs(x)-0.5*y PERIODIC=NO
cx: MATHEVAL ARG=cell.cx,cell.ax FUNC=abs(x)-0.5*y PERIODIC=NO
cy: MATHEVAL ARG=cell.cy,cell.by FUNC=abs(x)-0.5*y PERIODIC=NO

UPPER_WALLS ARG=bx,cx,cy AT=0.0,0.0,0.0 KAPPA=100000.0,100000.0,100000.0 EXP=2,2,2 EPS=1,1,1 OFFSET=0.3,0.3,0.3 LABEL=uwall

# CV1 - Density
vol: VOLUME
density: MATHEVAL ARG=vol FUNC=400.0/x*1.66054*118.0 PERIODIC=NO

# Constraints to force the system to stay in the grid 
UPPER_WALLS ARG=density AT=1800 KAPPA=100.0 EXP=2 EPS=1 OFFSET=25 LABEL=ulimit
LOWER_WALLS ARG=density AT=1200 KAPPA=100.0 EXP=2 EPS=1 OFFSET=25 LABEL=llimit

#CV2 - Potential Energy 
ene_pot: ENERGY
elatt: MATHEVAL ARG=ene_pot,uwall.bias,ulimit.bias,llimit.bias VAR=a,b,c,d FUNC=(a-b-c-d)/400.0+350.507 PERIODIC=NO

# WTmetaD Parameters
METAD ...
LABEL=metad
ARG=elatt,density
PACE=1000
HEIGHT=2.0
SIGMA=2.0,20.0
TEMP=300
BIASFACTOR=200.0
GRID_MIN=-120,1200
GRID_MAX=400,1800
GRID_BIN=5200,600
# PLUMED 2.3 syntax
# REWEIGHTING_NGRID=5200,600
# REWEIGHTING_NHILLS=10
# PLUMED 2.4 syntax
CALC_RCT
# RCT_USTRIDE=10
FILE=HILLS
... METAD

PRINT STRIDE=100 ARG=elatt,density,metad.bias,metad.rbias,metad.rct,ulimit.bias,llimit.bias,uwall.bias FILE=COLVAR