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Restarting GROMACS writes prefix.colvars.traj/prefix.colvars.meta.hills.traj from restart point #857

@sathishdasari

Description

@sathishdasari

I am trying to use clover module in GROMACS to perform metadynamics. when I am trying to restart/extend the simulation I observe that the files prefix.colvars.traj/prefix.colvars.meta.hills.traj are written from where I restart the simulation but not having the information from the beginning.

I am using following restart/extend command for GROAMCS

gmx_mpi mdrun -deffnm prod -cpi prod.cpt -append
My colvars.in is the following

colvarsTrajFrequency 500
colvarsRestartFrequency 500
colvar {
    name dist
    width 0.1
    lowerBoundary 0.0
    upperBoundary 2.5
    distance {
        group1 {
            atomNumbers 318 943 1563
        }
        group2 {
            atomNumbers 43 46
        }
    }
}
metadynamics {
   name  meta
   useGrids             on
   colvars              dist
   hillWeight           0.3
   hillwidth            0.1
   newHillFrequency     500
   writeHillsTrajectory on
   wellTempered         on
   biasTemperature      2000
}

I have another question

How do we get the .pmf files with time after the simulation is done instead of writing during the simulation to check the convergence like we do in plumed where we can post process the hills file to write the free energy profile with simulation time.

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