[gmx-users] What is 'rest' in g_energy
David van der Spoel
spoel at xray.bmc.uu.se
Thu Nov 11 11:22:51 CET 2004
On Thu, 2004-11-11 at 10:24 +0200, Markus O Kaukonen wrote:
> Dear All,
> I define in .mdp file:
> >energygrps = HER HEA r_239
> >energy_grp_excl = HER HER HEA HEA r_239 r_239
> The after md one runs g_energy.
> Question: What is the group 'rest' in the g_energy input?
you define three groups for energy, rest is everything else.
> HEA-rest :
> A) Is it the interaction between HEA and rest of the protein ?
> B) Is it interaction between HEA and (HER + r_239)?
> C) Something else?
> Terveisin, Markus
David van der Spoel <spoel at xray.bmc.uu.se>
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