PLUMED-NEST

Project ID: plumID:20.028
Source: oncogenic/plumed-1.dat
Originally used with PLUMED version: 2.5
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

RESTART

FIT_TO_TEMPLATE REFERENCE=step5_charmm2gmx-modified-1.pdb
first: CENTER ATOMS=2964-3014         #FAR
second: CENTER ATOMS=3015-3062        #GTP
last: CENTER ATOMS=9742-33202:138     #all P atoms in system--range with a stride 118

far: DISTANCE ATOMS=first,last COMPONENTS        #distance between FAR and center of membrane
gtp: DISTANCE ATOMS=second,last COMPONENTS        #distance between GTP and center of membrane

# 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=gtp.z,far.z
PACE=500
HEIGHT=2.0
SIGMA=0.10,0.35
FILE=HILLS1
BIASFACTOR=10.0
TEMP=310.0
GRID_MIN=-16.0,-16.0
GRID_MAX=16.0,16.0
... METAD

PRINT STRIDE=200 ARG=gtp.z,far.z,metad.bias FILE=COLVAR1