On 3/12/18 1:30 PM, Chhavi Yadav wrote:
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.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
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