[gmx-users] Box size to be considered in editconf
jalemkul at vt.edu
Fri Apr 27 21:02:16 CEST 2018
On 4/27/18 1:36 PM, SHYANTANI MAITI wrote:
> Dear all,
> What should be the size of a cubic box in the command editconf for
> simulating a protein-protein complex consisting of 500 residues altogether?
Depends entirely upon the geometry of the protein itself. The box size
for a globular protein will be totally different from an elongated one.
Use the -d flag to set a suitable buffer size and let editconf work its
Justin A. Lemkul, Ph.D.
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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