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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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