[gmx-users] gmxcheck

[Ankita Naithani]

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

Kind regards,

Ankita


On Mon, Nov 4, 2013 at 12:11 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/4/13 5:06 AM, Ankita Naithani wrote:
>
>> Hi,
>>
>> I was wondering if anyone could help me with the gmxcheck function? In the
>> manual it is written, -m flag is given a LaTeX file will be written
>> consisting of a rough outline for a methods section for a paper.
>> I tried it several times but there isn't any file that I can see.
>>
>>
> You need to provide a .tpr file, as well.
>
>
>  I had run some simulations but now that I had to write a quick report
>> about
>> the parameters and essential things mentioned likewise in the methods
>> section, I realized that I had not kept tab of the basic details so found
>> out that gmxcheck does that but I haven't been successful.
>>
>>
> The output from gmxcheck will be of little use, in my opinion.  All it
> does is write some chosen .mdp settings in full sentences, which does not
> give you a complete description of all the relevant settings.
>
> -Justin
>
> --
> ==================================================
>
> 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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-- 
Ankita Naithani