[gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be

[Francesco]

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
data.
At the same time if you save every 100ps you may miss some interesting
conformations.

grompp tells you how much data you will generate with your .mdp.

Fra

On Mon, 13 May 2013, at 10:37 AM, aixintiankong wrote:
>  Dear,
>       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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-- 
Francesco Carbone
PhD student
Institute of Structural and Molecular Biology
UCL, London
fra.carbone.12 at ucl.ac.uk