Thank you, David,
>> mdrun -multi comes closest, but you have to generate 100 tpr files first
Still interesting, I haven't used Gromacs so far.
So this is still ONE Gromacs run, I just have produce 100 tpr files first?
You already see that I am most worried about the initial overhead of an
MD run.
Cheers,
Sebastian
David van der Spoel wrote:
Sebastian Stolzenberg wrote:
Hi everybody,
(how) is it possible to write a single Gromacs MD script doing the
following:
1.) Given a trajectory file (with say 100 frames), the MD script
takes each of these 100 frames as initial structures for short MD
runs, say 40fs.
2.) It determines some order parameter, maybe also determines an
average, and outputs the data into a seperate
external file.
I am mostly interested in point 1.)
I know, there is a quick and dirty shell script way of doing this, but
is it possible doing this also within one single Gromacs run?
no.
mdrun -multi comes closest, but you have to generate 100 tpr files first.
Thank you very much for your help,
Regards,
Sebastian
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