[gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be
fracarb at myopera.com
Mon May 13 18:34:06 CEST 2013
As usual there is no universal question, it depends on what do you want
to see from your MD.
The main factor to consider is the disk space that you can use.... if
you decide to save every 10 ps it means that for 100ns you'll have
10.000 frame, depending on your system this can be a huge amount of
At the same time if you save every 100ps you may miss some interesting
grompp tells you how much data you will generate with your .mdp.
On Mon, 13 May 2013, at 10:37 AM, aixintiankong wrote:
> i want to study how ligands change the conformations using the
> gromacs software and i want to run 100ns, but i don't konw how to
> reasonably set the nstxout nstvout nstenergy nstlog and nstxtcout.
> Thank you very much!
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Institute of Structural and Molecular Biology
fra.carbone.12 at ucl.ac.uk
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