Project ID: plumID:19.015
Source: surface/100_apolar/plumed_kinetics.dat
Originally used with PLUMED version: 2.3
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

#######IBU 309##########

#torsion1 between vector C1,C2 and C10,C11 with axis C2,C10
t1: TORSION VECTOR1=10168,10167 AXIS=10168,10176 VECTOR2=10176,10177

#torsion2 between vector C7,C10 and C11,C12 with axis C10,C11
t2: TORSION VECTOR1=10176,10173 AXIS=10176,10177 VECTOR2=10177,10178

#metadynamics
METAD ...
ARG=t1,t2
SIGMA=0.1,0.1
HEIGHT=0.24
PACE=1000
BIASFACTOR=5.0
TEMP=300.0
LABEL=metad
FILE=HILLS
GRID_MIN=-pi,-pi
GRID_MAX=pi,pi
GRID_BIN=350,350
... METAD


COMMITTOR ...
  ARG=t1,t2

#C1 basin
#   BASIN_LL1=-3.15,-3.15
#   BASIN_UL1=-2.3,-2.85
#   BASIN_LL2=-3.15,3.13
#   BASIN_UL2=-2.3,3.15
#   BASIN_LL3=3.13,3.13
#   BASIN_UL3=3.15,3.15
#   BASIN_LL4=3.13,-3.15
#   BASIN_UL4=3.15,-2.85
  
#C2 basin
   BASIN_LL1=-2.7,-1.3
   BASIN_UL1=-1.9,-1.0

#C3 basin
   BASIN_LL2=-2.7,0.9
   BASIN_UL2=-2.3,1.2

#C4 basin
   BASIN_LL3=-0.1,-3.15
   BASIN_UL3=0.85,-2.85
   BASIN_LL4=-0.1,3.13
   BASIN_UL4=0.85,3.15

#C5 basin
   BASIN_LL5=0.5,-1.3
   BASIN_UL5=1.3,-1.0

#C6 basin
   BASIN_LL6=0.5,0.9
   BASIN_UL6=1.0,1.2
  
... COMMITTOR


PRINT ARG=t1,t2,metad.bias STRIDE=10 FILE=COLVAR