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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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