PLUMED-NEST

Project ID: plumID:19.024
Source: INPUTS/plumed-pt-metad-wte.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

# Groups definition
h:    GROUP ATOMS=77,94,118,137,159,178,210,228
o:    GROUP ATOMS=92,116,135,157,169,183,219,250
core: GROUP ATOMS=48,108,188,269

# CVs definition
s_a:  COORDINATION GROUPA=h GROUPB=o PAIR  NN=8 MM=12 R_0=0.25
s_hc: COORDINATION GROUPA=core GROUPB=core NN=8 MM=12 R_0=0.50
ene:  ENERGY

# MetaD parameters
METAD ...
  ARG=s_a,s_hc SIGMA=0.4,0.4 HEIGHT=2.5 PACE=250
  TEMP=300 BIASFACTOR=8 FILE=HILLS
... METAD

# WTE bias
EXTERNAL ARG=ene FILE=BIAS