[gmx-users] Accelerating data analysis.

Krzysztof Kuczera kkuczera at ku.edu
Tue Sep 15 17:13:39 CEST 2015

Since most of my analyses deal with the protein part, I typically use 
trjconv to make an .xtc trajectory with protein coordinates only. 
Running most analyses on that file is at least 10x faster than on whole .trr

On 9/15/15 7:42 AM, Erik Marklund wrote:
> Dear Dawid,
> The best thing I can think of is to analyse different parts of the trajectory in parallel, using separate g_rms processes, then concatenating the output. Use -b and -e options to limit the analysis to specific intervals.
> Kind regards,
> Erik
>> On 15 Sep 2015, at 13:37, Dawid das <addiw7 at googlemail.com> wrote:
>> Dear Gromacs Experts,
>> I have an enormous *trr file, which has 1 000 000 points. Now, I know that
>> I can modify this file with trjconv, but let's say I do not want to do it,
>> but I want to have my 1 000 000 points in *xvg file when I use g_rms for
>> instance.
>> Is there a way to accelarate it?
>> Best wishes,
>> Dawid Grabarek
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Krzysztof Kuczera
Departments of Chemistry and Molecular Biosciences
The University of Kansas
1251 Wescoe Hall Drive, 5090 Malott Hall
Lawrence, KS 66045
Tel: 785-864-5060 Fax: 785-864-5396 email: kkuczera at ku.edu

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