[gmx-users] .trr file

[Swapnil Kate]

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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