[gmx-users] Regarding tc-grps
anurag.dobhal at nano-medicine.co.in
Thu Sep 29 17:05:46 CEST 2016
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
*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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