[gmx-users] Regarding tc-grps

[Anurag Dobhal]

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.


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
>
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