[gmx-users] electrostatic and vdw energies from snapshots

merc mertens merc.mertens at gmx.net
Thu Apr 5 11:28:19 CEST 2007


i would like to calculate the vdw and electrostatic energies for a part of my system that was not included in the energy groups during md. as a rerun would be too time consuming, i thought of taking snapshots from the md run, minimising those with the part of interest included in the energy groups. then one could calculate estat and vdw energies from the energy file from the minimisation. is this to simply thought??


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