[gmx-users] Regarding minimum size

Justin Lemkul jalemkul at vt.edu
Mon Mar 12 18:44:05 CET 2018

On 3/12/18 1:30 PM, Chhavi Yadav wrote:
> Hello,
> This is regarding the minimum size or resolution used in gromacs for
> sampling coordinates of atoms. I know that the maximum size is the matrix
> box. Can someone please let me know what the minimum is?

I'm not sure if this is the answer to your question, but GROMACS can 
perform MD for any number of particles. The minimum box size depends on 
the cutoff values required for a given force field, as required by the 
minimum image convention, but one could simulate even a few atoms in the 
gas phase if desired.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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