AMBER Archive (2003)

Subject: A question of how to choose a appropriate box size for imposing periodic boundary conditions in the simulations.

From: Margaret Shun Cheung (mscheung_at_Glue.umd.edu)
Date: Fri May 23 2003 - 10:18:39 CDT

Dear All,

I was wondering if using Lennard-Jones potentials, what would be
a general rule of thumb to pick the box size relative to the radius
of gyration of the protein molecule of interests, when the periodic
boundary conditions are applied to the system.
Thank you very much.

Sincerely,

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Margaret S. Cheung, Ph. D. | Tel: (301)405-7568
Postdoctoral Fellow | Fax: (301)314-9404
IPST Room 2116 | mscheung_at_ipst.umd.edu
University of Maryland | http://glue.umd.edu/~mscheung
College Park, MD 20742-2431 |
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