[gmx-users] what does g_energy actually calculate?

Robert d'Rozario ROZARIO at biop.ox.ac.uk
Tue Aug 30 13:21:15 CEST 2005


Hi

I have calculated the energy between three amino acids in my protein using
rerun
and was wondering what g_energy actually calculates? I was hoping to get the
short range coloumbic interaction energy between these three residues but
have
noticed that when these residues move to greater than my cutoff, the energy
does
not drop off to 0. So am I right in assuming that g_energy works by
calculating
the short range interactions of each residue with anything within the cutoff
rather than just interaction between the residues you have specified to
be in
the energy group.

Thanks

Rob



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