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

Justin Lemkul jalemkul at vt.edu
Wed May 15 14:26:29 CEST 2013

On 5/15/13 7:36 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.

There is no universal answer.  The main considerations are disk space and time 
scale on which pertinent events occur.  grompp will warn you if you are 
producing a large amount of data, which makes the disk space problem easy to 
assess.  As for the time scale of events, you will have to think about the types 
of motions you are hoping to see and save accordingly.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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