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.
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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