PLUMED-NEST

Project ID: plumID:19.071
Source: MFI_paper_scripts/Ibuprofen_patching/plumed_c4c5c6_escape.dat
Originally used with PLUMED version: 2.4
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

#torsion1 between vector C1,C2 and C10,C11 with axis C2,C10
t1: TORSION VECTOR1=5911,5910 AXIS=5919,5911 VECTOR2=5919,5920

#torsion2 between vector C7,C10 and C11,C12 with axis C10,C11
t2: TORSION VECTOR1=5919,5916 AXIS=5920,5919 VECTOR2=5920,5921

#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=-pi,-pi
  BASIN_UL1=-2.93,-2.7
  BASIN_LL2=-pi,3.13
  BASIN_UL2=-3.13,pi
  BASIN_LL3=3.13,3.13
  BASIN_UL3=pi,pi
  BASIN_LL4=2.6,-pi
  BASIN_UL4=pi,-2.6
  
#C2 basin
  BASIN_LL5=-2.7,-1.15
  BASIN_UL5=-1.8,-0.6

#C3 basin
   BASIN_LL6=-pi,0.6
   BASIN_UL6=-2.9,1.1
   BASIN_LL7=2.9,0.6
   BASIN_UL7=pi,1.1

... COMMITTOR


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