Project ID: plumID:20.028
Source: wild-type/plumed-1.dat
Originally used with PLUMED version: 2.5
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr
RESTART FIT_TO_TEMPLATE REFERENCE=step5_charmm2gmx-modified-1.pdb first: CENTER ATOMS=3006-3053 # GTP second: CENTER ATOMS=2955-3005 # FAR last: CENTER ATOMS=9733-33193:138 # all P atoms in system--range with a stride 118 gtp: DISTANCE ATOMS=first,last COMPONENTS far: DISTANCE ATOMS=second,last COMPONENTS # Activate metadynamics in phi and psi # depositing a Gaussian every 500 time steps, # with height equal to 1.2 kJoule/mol, # and width 0.35 rad for both CVs. METAD ... LABEL=metad ARG=gtp.z,far.z PACE=500 HEIGHT=1.2 SIGMA=0.10,0.35 FILE=HILLS2 BIASFACTOR=5.0 TEMP=310.0 GRID_MIN=-15.0,-10.0 GRID_MAX=15.0,10.0 ... METAD # monitor the two variables and the metadynamics bias potential PRINT STRIDE=200 ARG=gtp.z,far.z,metad.bias FILE=COLVAR2