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2d_metad_flooding_restart.dat
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2d_metad_flooding_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=0.08 LABEL=uwall1
LOWER_WALLS ARG=pca1.eig-1 KAPPA=200000000 AT=-0.08 LABEL=lwall1
UPPER_WALLS ARG=pca2.eig-1 KAPPA=200000000 AT=0.08 LABEL=uwall2
LOWER_WALLS ARG=pca2.eig-1 KAPPA=200000000 AT=-0.08 LABEL=lwall2
metad: METAD ARG=pca1.eig-1,pca2.eig-1 PACE=500 HEIGHT=0.1 SIGMA=0.0005,0.0005 GRID_MIN=-0.1,-0.1 GRID_MAX=0.1,0.1 GRID_SPACING=0.0002,0.0002 GRID_WSTRIDE=10000 GRID_WFILE=GRIDS GRID_RFILE=GRIDS
# monitor the two variables and the metadynamics bias potential
PRINT STRIDE=10000 ARG=pca1.eig-1,pca2.eig-1,metad.bias FILE=COLVAR