Project ID: plumID:19.068
Source: ala4/plumed-opes.dat
Originally used with PLUMED version: 2.6
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# vim:ft=plumed
LOAD FILE=../OPESwt.cpp

phi1: TORSION ATOMS=5,7,9,15
phi2: TORSION ATOMS=15,17,19,25
phi3: TORSION ATOMS=25,27,29,35
psi1: TORSION ATOMS=7,9,15,17
psi2: TORSION ATOMS=17,19,25,27
psi3: TORSION ATOMS=27,29,35,37

OPES_WT ...
  LABEL=opes
  ARG=phi1,phi2,phi3,psi1,psi2,psi3
  FILE=Kernels.data
  TEMP=300.0
  PACE=500
  SIGMA=0.15,0.15,0.15,0.15,0.15,0.15
  BARRIER=50
  BIASFACTOR=10
  PROB_WFILE=Prob.data
  PROB_WSTRIDE=500000
  STORE_PROBS
... OPES_WT

# Since we are in 6D it is convenient to print the colvar more often
# (STRIDE=50 instead of STRIDE=500), it will help with the reweighting
PRINT FMT=%g STRIDE=50 FILE=Colvar.data ARG=*

ENDPLUMED

A better performing result can be obtained with the following simpler input:

  opes: OPES_WT ARG=phi1,phi2,phi3,psi1,psi2,psi3 PACE=50 BARRIER=50

but it was not used, to have a more fair comparison with standard metadynamics ala2 simulations.
(if not set, SIGMA is chosen adaptively, similarly to METAD ADAPTIVE=DIFF)