[gmx-users] crash in gromacs-4.0.2 using vsites and 2fs t.s.
suman at sscu.iisc.ernet.in
Mon Nov 24 23:02:44 CET 2008
On Tue, Nov 25, 2008 at 1:40 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Suman Chakrabarty wrote:
>> On Mon, Nov 24, 2008 at 11:46 PM, Justin A. Lemkul <jalemkul at vt.edu>
>>>> 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
>>> 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?
> It's the classic "hot solvent-cold solute" problem that has been documented
> in the literature. See for example: Lingenheil, et al. (2008) JCTC 4 (8):
> I made the mistake of using "system" myself for a while until it was pointed
> out to me on this list.
Thank you very much! I was not aware of this! Saves me a lot of
mistakes of future! :)
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