[gmx-users] Regarding tc-grps
jalemkul at vt.edu
Thu Sep 29 17:08:10 CEST 2016
On 9/29/16 11:05 AM, Anurag Dobhal wrote:
> Thank you Justin for the reply.
> Actully when I am simulating the polymer in solvent (Water) the system is
> getting properly simulated in NVT,NPT equilibration and production run
> But when the same system is simulated without water ( I kept only one
> tc-grp in the .mdp file) the system is stoping, showing error of
> segmentation fault.
I doubt that has anything to do with tc-grps (because if you have a polymer and
nothing else, there is no freedom in this setting). Seg faults are from
> Thank You
> *Anurag Dobhal*
> *Graduate Student (Bioprocess Technology)*
> *Institute of Chemical Technology, Mumbai*
> On Thu, Sep 29, 2016 at 8:26 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 9/29/16 10:31 AM, Anurag Dobhal wrote:
>>> Dear Gromacs users,
>>> I am simulating a polymer chain without any solvent using OPLS AA force
>>> field, how many tc-grps should I put in the .mdp file ? as there is only
>>> one 1 group in the topol.top file.
>> Then what option do you have? If you've got a polymer and nothing else,
>> there's no way to create separate tc-grps, anyway.
>> Justin A. Lemkul, Ph.D.
>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 629
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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