[gmx-users] Re: Extracting energy components
huafeng at maxwell.compbio.ucsf.edu
Mon Mar 14 22:39:07 CET 2005
I used make_ndx to make the index file, put in the mdp file the following
energygrps = HE SOL
where HE is my first group and SOL is the solvent group.
grompp'ed the mdp file, and used
mdrun -rerun HE.trr ...
to recompute the energies. But now I cannot find a way to extract the
energy components. More help?
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