[gmx-users] gmxcheck

[Justin Lemkul]

On 11/4/13 7:14 AM, Ankita Naithani wrote:
> Hi Justin,
>
> Thank you for your reply. I did give the .tpr file but the job terminated
> after few frames only. Also, if that is not helpful, do you have any

There are no frames in a .tpr file.  I suspect you're simply issuing the command 
incorrectly, but since you haven't shown us what you're doing, there's little 
else to suggest.

> suggestions to recover the essential information which you would include as
> part of methods?
>

The .mdp file has all the instructions for the simulation.  If you don't have 
that around for whatever reason (very bad to get rid of such files!), all of the 
same information is recorded in the beginning of the .log file or can be written 
out by gmxdump.  In the latter case, make sure to redirect the output to a file 
rather than just have thousands of lines of text blur by in the terminal.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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