AMBER Archive (2004)

Subject: Re: AMBER: crystal lattice determination

From: David A. Case (case_at_scripps.edu)
Date: Thu Jan 22 2004 - 19:20:42 CST

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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