[gmx-users] gmxcheck

Justin Lemkul jalemkul at vt.edu
Mon Nov 4 13:11:11 CET 2013



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

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