[gmx-users] .trr file

[Vy Phan]

Hi,
Put the command line nstout, nstout (Output control-chapter 5-Gromacs
manual) on your mdp file.


Phan Vy



2015-06-05 13:36 GMT+09:00 Swapnil Kate <swapnilkate at rocketmail.com>:

> hello,
>
> These are my files, in EM step it is generating .trr file and in NVT and
> NPT it coulden't.
> I am still working on the problem so I could generate trajectory file.can
> you please go through and let me the problem.I will keep trying meanwhile
> Regards
> Swapnil
>
>
>
>
>      On Thursday, 4 June 2015 10:09 PM, Justin Lemkul <jalemkul at vt.edu>
> wrote:
>
>
>
>
> On 6/4/15 12:24 PM, Swapnil Kate wrote:
> > Hello all,
> > Actually I am doing very basic simulations on n-decane.But my problem
> is, I can not generate trajectory (.trr) file.Only energy minimization step
> is generating that but NVT and NPT simulations coulden't!!
> > Is there any settings in .mdp file or there is any other option
> avaliable?
>
> What output-related settings do you have in the EM .mdp file that aren't
> in the
> subsequent .mdp files?  That should tell you what you should be setting to
> get
> what you want (see also the manual section entitled "Output control."
>
> -Justin
>
> --
> ==================================================
>
> 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
> http://mackerell.umaryland.edu/~jalemkul
>
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