AMBER Archive (2006)

Subject: Re: AMBER: Constant P for non-orthorhombic cells

From: Michael Crowley (crowley_at_scripps.edu)
Date: Wed Apr 12 2006 - 13:24:05 CDT

Dear Jennie,
Amber supports any space filling unit cell, the only requirement is that the
user make sure that it is converted to a triclinic cell with correct angles
and primary vector lengths. Certainly a rhombohedral box is supported.
Your inpcrd should end with the appropriate cell dimensions and angles.
Mike
On Tuesday 11 April 2006 21:40, Jennie Thomas wrote:
> Hello Amber community members,
>
> I'm thinking of doing a simulation with PBC for a crystal that has a
> non-orthorhombic unit cell. Does Amber support constant P simulations
> for boxes without 90 degree angles (specifically for a rhombohedral box)?
>
> With thanks,
> Jennie Thomas
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-- 
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Physical mail:   Dr. Michael F. Crowley
                 Department of Molecular Biology, TPC6
                 The Scripps Research Institute
                 10550 North Torrey Pines Road
                 La Jolla, California 92037

Electronic mail: crowley_at_scripps.edu
Telephone:         858/784-9290
Fax:               858/784-8688
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