Re: AMBER: spherical boundary condition

From: David A. Case <>
Date: Sat, 12 Mar 2005 18:51:58 -0800

On Sat, Mar 12, 2005, Hui-Hsu Tsai wrote:
> I am trying to setup GB simulation of multiple peptides.
> I would like to use a spherical boundary condition to "restraint"
> peptides in a limited spherical space.

Look at the routines "xconst" and "capwat" in $AMBERHOME/src/sander/ene.f.
See if they could be modified to do what you want.

....good luck...dac

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Received on Sun Mar 13 2005 - 03:53:00 PST
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