Project ID: plumID:19.064
Source: LKA14/plumed_Crys.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

#RESTART
MOLINFO MOLTYPE=protein STRUCTURE=conf.pdb

#PEPTIDE DISTANCE#
pep1: COM ATOMS=1-287
d1: DISTANCE ATOMS=6205,pep1 COMPONENTS NOPBC

##radius of gyration##
GYRATION TYPE=RADIUS ATOMS=5,24,46,68,87,106,128,147,166,188,210,229,248,270 LABEL=rg

##ENERGY##
ene: ENERGY


##Blocks##
B1: COM ATOMS=1-84
d2: DISTANCE ATOMS=6205,B1 COMPONENTS 
B2: COM ATOMS=85-210
d3: DISTANCE ATOMS=6205,B2 COMPONENTS 
B3: COM ATOMS=211-287
d4: DISTANCE ATOMS=6205,B3 COMPONENTS 


METAD ...
ARG=ene
PACE=2500 BIASFACTOR=15.0 HEIGHT=2.0
SIGMA=300
GRID_MIN=1300000.00000
GRID_MAX=1500000.00000
FILE=HILLS
... METAD

wall1: UPPER_WALLS ARG=d1.z,d2.z,d3.z,d4.z AT=8.0,8.0,8.0,8.0 KAPPA=1500,1500,1500,1500 

METAD ...
ARG=d1.z,rg
PACE=500 BIASFACTOR=15.0 HEIGHT=2.0
SIGMA=0.01,0.02
GRID_MIN=0.0,0.0
GRID_MAX=10.0,20.0
FILE=HILLS_MTD
LABEL=cvbias
... METAD

PRINT ARG=d1.z,rg,ene,cvbias.bias STRIDE=500 FILE=COLVAR