Project ID: plumID:19.079
Source: ha_doc/plumed.dat
Originally used with PLUMED version: 2.4.2
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# vim:ft=plumed

RESTART

MOLINFO MOLTYPE=protein STRUCTURE=conf.pdb

ene: ENERGY

#PEPTIDE
pep1: COM ATOMS=1-250
ref: GROUP ATOMS=4900
d1: DISTANCE ATOMS=ref,pep1 COMPONENTS NOPBC

##radius of gyration##
GYRATION TYPE=RADIUS ATOMS=5,28,40,54,66,85,102,114,138,162,177,193,204,219,238 LABEL=rg


METAD ...
ARG=ene
PACE=2500 BIASFACTOR=10.0 HEIGHT=2.0
SIGMA=400
GRID_MIN=-1700000.0
GRID_MAX=-1400000.0
FILE=HILLS
... METAD


#MTD
METAD ...
ARG=d1.z,rg
PACE=500 BIASFACTOR=10.0 HEIGHT=2.0
SIGMA=0.01,0.02
GRID_MIN=0.0,0.0
GRID_MAX=10.0,10.0
FILE=HILLS_MTD
LABEL=cvbias
... METAD


## wall 
UPPER_WALLS ARG=d1.z AT=4.5 KAPPA=50000 LABEL=uwall

PRINT ARG=* STRIDE=500 FILE=COLVAR