AMBER Archive (2006)

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

From: darden (darden_at_gamera.niehs.nih.gov)
Date: Wed Apr 12 2006 - 07:41:14 CDT

You should be able to---the catch is that the allowed fluctuations are
isotropic scaling of the cell. Simulations that allow the unit cell
to change shape are not implemented in this context. Another caveat is
that the cell needs to be described by parameters a,b,c and (angles)
alpha,beta,gamma where the first cell length a is assumed along the x-axis
and b is in the xy plane
good luck
tom d

On Tue, 11 Apr 2006, 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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