[gmx-users] energy and coordinates at different times

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 10 13:18:33 CET 2009

Robert Fenwick wrote:
> Dear All,
> I am starting some simulations and would like to write out some
> coordinates more frequently than others, is this currently possible.
> Below is how I envisaged using the commands, however it seems that I
> don't quite understand. Is something like this possible and how do I
> implement this?

No.  Write out the coordinates of your system at the highest frequency, and then 
post-process with trjconv to strip out the frames for the relevant groups that 
you want.  If you use what you have posted below, grompp should have complained 
very strongly about each of those lines.


> Cheers,
> Bryn
> nstxtcout       = 1000 50 1
> nstenergy       = 1000 50 1
> xtc_grps        = System Protein N_H
> energygrps      = System Protein N_H
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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