AMBER Archive (2006)

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

From: Jennie Thomas (jenniet_at_uci.edu)
Date: Wed Apr 12 2006 - 13:36:47 CDT

Thank you very much.

Jennie

Michael Crowley wrote:

>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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