Project ID: plumID:20.025
Source: OAMe_alone/plumed.dat
Originally used with PLUMED version: 2.5-dev
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# --- (0) LOAD PYTORCH ---

LOAD FILE=../code/PytorchModel.cpp

# --- (1) ATOMS DEFINITIONS and ALIGNMENT ---

HOST: GROUP ATOMS=1-196      #host atoms
WO: GROUP ATOMS=205-6504:3    #water oxygen atoms

WHOLEMOLECULES ENTITY0=HOST
FIT_TO_TEMPLATE STRIDE=1 REFERENCE=conf_template.pdb TYPE=OPTIMAL #coordinates alignment

v1: FIXEDATOM AT=2.0136,2.0136,2.0   #virtual atoms
v2: FIXEDATOM AT=2.0136,2.0136,2.25
v3: FIXEDATOM AT=2.0136,2.0136,2.5
v4: FIXEDATOM AT=2.0136,2.0136,2.75
v5: FIXEDATOM AT=2.0136,2.0136,3.0
v6: FIXEDATOM AT=2.0136,2.0136,3.25
v7: FIXEDATOM AT=2.0136,2.0136,3.5
v8: FIXEDATOM AT=2.0136,2.0136,3.75

# --- (2) DESCRIPTORS ---

#V1: COORDINATION GROUPA=v1 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5
V2: COORDINATION GROUPA=v2 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5
#V3: COORDINATION GROUPA=v3 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5
#V4: COORDINATION GROUPA=v4 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5
#V5: COORDINATION GROUPA=v5 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5
#V6: COORDINATION GROUPA=v6 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5
#V7: COORDINATION GROUPA=v7 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5
#V8: COORDINATION GROUPA=v8 GROUPB=WO SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6} NLIST NL_CUTOFF=1.0 NL_STRIDE=5

# --- (3) DEEP-LDA CV and other quantities ---

ene: ENERGY

# --- (4) OPES  ---

OPES_METAD ...
   LABEL=opes
   ARG=V2
   FILE=Kernels.data
   PACE=5000000
   BARRIER=30
   RESTART=YES
   STATE_WFILE=compressed_Kernels.data
   STATE_RFILE=compressed_Kernels.data
   STATE_WSTRIDE=50000
   #WALKERS_MPI
... OPES_METAD

PRINT ARG=* STRIDE=250 FILE=COLVAR FMT=%8.4f

ENDPLUMED