Project ID: plumID:21.043
Source: plumed.dat
Originally used with PLUMED version: 2.4
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

RESTART

FIT_TO_TEMPLATE REFERENCE=step5_charmm2gmx-modified.pdb
a0: FIXEDATOM AT=0,0,0
az: FIXEDATOM AT=0,0,1
phi: TORSION ATOMS=70,143,a0,az
theta: TORSION ATOMS=2549,2420,a0,az

##ZANGLES ATOMS=70,143 LABEL=phi
##ZANGLES ATOMS=2549,2420 LABEL=theta
# Activate metadynamics in phi and psi
# depositing a Gaussian every 500 time steps,
# with height equal to 1.0 kJoule/mol,
# and width 0.35 rad for both CVs. 

METAD ...
LABEL=metad
ARG=phi,theta
PACE=500
HEIGHT=1.0
SIGMA=0.35,0.35
FILE=HILLS3
BIASFACTOR=10.0
TEMP=310.0
GRID_MIN=-pi,-pi
GRID_MAX=pi,pi
GRID_SPACING=0.1,0.1
... METAD

PRINT STRIDE=500 ARG=phi,theta,metad.bias FILE=COLVAR3