[gmx-users] crash in gromacs-4.0.2 using vsites and 2fs t.s.
suman at sscu.iisc.ernet.in
Mon Nov 24 20:11:32 CET 2008
On Mon, Nov 24, 2008 at 11:46 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>> Tcoupl = v-rescale
>> tc_grps = system
>> tau_t = 0.1
>> ref_t = 300.00
> Maybe you want "Protein Non-Protein" instead of "system" here? But that's
> just general advice, without any knowledge of what's in your system.
Just out of curiosity, how is it important to have different
temperature coupling groups for the protein and the solvent? What are
the problems one might face if a single group of "System" is used?
That's what I am doing currently for a simulation of polymer in water.
Is it suggested in general to have two different groups?
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