plumed-opes-mpi.dat

# restart previous simulation

 # 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
    #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