Re: AMBER: crystal lattice determination

From: David A. Case <>
Date: Thu, 22 Jan 2004 17:20:42 -0800

On Wed, Jan 21, 2004, Scott Brozell wrote:
> Can one obtain crystal lattice information from an AMBER simulation ?
> For example, to study the quality of a force field, one might begin
> a simulation from a known crystal structure and examine the
> crystal lattice parameters at successive points during the MD trajectory.

Yes, this can be done, but you have to simulate a complete unit cell, since
amber doesn't support other crystallographic symmetries. Also, you must
be working with a "molecular" crystal (i.e. one with no covalent bonds between
atoms in different unit cells.

...good luck...dac
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Received on Fri Jan 23 2004 - 01:53:16 PST
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