[gmx-users] gmxcheck

[Justin Lemkul]

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

-- 
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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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