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plumed-opes-mpi-restart.dat
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plumed-opes-mpi-restart.dat
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# restart previous simulation
RESTART
# set up two variables for Phi and Psi dihedral angles
PCAVARS REFERENCE=../plumed_pca_1.pdb TYPE=OPTIMAL LABEL=pca1
PCAVARS REFERENCE=../plumed_pca_2.pdb TYPE=OPTIMAL LABEL=pca2
#PCAVARS REFERENCE=../plumed_pca_3.pdb TYPE=OPTIMAL LABEL=pca3
#
# Activate metadynamics in phi and psi
# depositing a Gaussian every 500 time steps,
# with heig-1ht equal to 12 kJoule/mol,
# and width 0.35 rad for both CVs.
#
#
UPPER_WALLS ARG=pca1.eig-1 KAPPA=200000000 AT=0.025 LABEL=uwall1
LOWER_WALLS ARG=pca1.eig-1 KAPPA=200000000 AT=-0.005 LABEL=lwall1
UPPER_WALLS ARG=pca2.eig-1 KAPPA=200000000 AT=0.025 LABEL=uwall2
LOWER_WALLS ARG=pca2.eig-1 KAPPA=200000000 AT=-0.005 LABEL=lwall2
FtgValue: CUSTOM ARG=uwall1.bias,uwall2.bias,lwall1.bias,lwall2.bias VAR=x,y,z,a PERIODIC=NO FUNC=x+y+z+a
Ftg: BIASVALUE ARG=FtgValue
#DISTANCE ATOMS=1961,1773 LABEL=d1
#RESTRAINT ARG=d1 AT=0.40 KAPPA=523 LABEL=restraint1
OPES_METAD ...
LABEL=opes
BARRIER=60
FILE=out.KERNELS
ARG=pca1.eig-1,pca2.eig-1
TEMP=310
PACE=500
BIASFACTOR=inf
SIGMA=0.0005,0.0005,
STATE_WSTRIDE=10000
STATE_WFILE=../out.STATE
STATE_RFILE=../snap.STATE
#GRID_MIN=-0.015,-0.015
#GRID_MAX=0.035,0.035
#GRID_SPACING=0.0002,0.0002
#GRID_WSTRIDE=10000
#GRID_WFILE=../out.GRIDS
EXTRA_BIAS=Ftg.bias
STORE_STATES
WALKERS_MPI
... OPES_METAD
# monitor the two variables and the metadynamics bias potential
PRINT ...
STRIDE=500
ARG=pca1.eig-1,pca2.eig-1,opes.bias,opes.zed,opes.rct
FILE=COLVAR
... PRINT