[gmx-users] Accelerating data analysis.
erik.marklund at chem.ox.ac.uk
Tue Sep 15 14:42:41 CEST 2015
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.
> 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
> Is there a way to accelarate it?
> Best wishes,
> Dawid Grabarek
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