AMBER Archive (2002)

Subject: Re: The 216 water box

From: Mihaly Mezei (mezei_at_inka.mssm.edu)
Date: Thu Jul 18 2002 - 17:48:12 CDT

> I've read that WATBOX216 was equilibrated through Monte-Carlo
> simulations, but does anybody know why it contains 216 molecules, and
> not 125, or 343 or 512?

The early MD runs of Rahman & Stillinger (starting with J. Chem. Phys.,
Voll 55, (1971)) used 216 waters. This was picked up by the Beveridge lab,
and later by the Berne and Jorgensen Labs. On the other hand, at the same
time the Clementi Lab used 343 for their larger systems while Owicki and
Scheraga used 100 (they actually wanted to avoid whloe cubes, arguing that
with whole cubes the system might freeze).

Mihaly Mezei,

Dept. of Physiology & Biophysics, Mount Sinai School of Medicine
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