[gmx-users] Box size to be considered in editconf

[Justin Lemkul]

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 
magic.

-Justin

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

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