AMBER Archive (2005)

Subject: Re: AMBER: spherical boundary condition

From: David A. Case (case_at_scripps.edu)
Date: Sat Mar 12 2005 - 20:51:58 CST

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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