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
steps.
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
instability.
-Justin
Thank You
*Anurag Dobhal*
*Graduate Student (Bioprocess Technology)*
*Institute of Chemical Technology, Mumbai*
On Thu, Sep 29, 2016 at 8:26 PM, Justin Lemkul <jalem...@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
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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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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