PLUMED-NEST

Project ID: plumID:20.031
Source: nanoshuttle_simulations/m16/plumed.dat
Originally used with PLUMED version: 2.7
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

#m16
#RESTART

WHOLEMOLECULES STRIDE=1 ENTITY0=1-3342 ENTITY1=3343-5951 ENTITY2=5952-8560 ENTITY3=8561-11169 ENTITY4=11170-13778 ENTITY5=13779-16387 ENTITY6=16388-18996 ENTITY7=18997-21605 ENTITY8=21606-24214 ENTITY9=24215-26823

c1: CENTER ATOMS=2602,2600,2599,2605,2604
c2: CENTER ATOMS=5296,5298,5299,5301,5306,5295
#d1: DISTANCE ATOMS=c1,c2

c3: CENTER ATOMS=2604,2605,2606,2608,2612,2610
c4: CENTER ATOMS=5306,5301,5302,5303,5304,5305
#d2: DISTANCE ATOMS=c3,c4

c5: CENTER ATOMS=2602,2600,2599,2605,2604
c6: CENTER ATOMS=10849,10851,10852,10854,10859,10848
#d3: DISTANCE ATOMS=c5,c6
#
c7: CENTER ATOMS=2604,2605,2606,2608,2612,2610
c8: CENTER ATOMS=10859,10854,10855,10856,10857,10858
#d1: DISTANCE ATOMS=c7,c8


t1: COORDINATION GROUPA=1182,1183,1183,1182,2654,2654,1588,1527,2056,1182,1183,1183,1182,2654,2654,1588,1527,2056 GROUPB=5295,5295,5297,5297,5298,5300,5300,5300,5302,10848,10848,10850,10850,10851,10853,10853,10853,10855 R_0=0.50 PAIR
t3: COORDINATION GROUPA=c1,c3,c5,c7  GROUPB=c2,c4,c6,c8 R_0=0.60 PAIR

PBMETAD ...
LABEL=pb ARG=t1,t3 SIGMA=0.35,0.35 HEIGHT=1.2 PACE=500 FILE=HILLS_t1,HILLS_t3 BIASFACTOR=25 TEMP=300
WALKERS_N=6
WALKERS_ID=0
WALKERS_DIR=../
WALKERS_RSTRIDE=500
... PBMETAD

PRINT ARG=t1,t3,pb.bias  STRIDE=500   FILE=COLVAR