Re: CCL:Software for distance geometry calculations
- From: "M. L. Dodson"
<bdodson~at~scms.utmb.EDU>
- Organization: University of Texas Medical Branch
- Subject: Re: CCL:Software for distance geometry calculations
- Date: Wed, 02 Jun 2004 10:22:49 -0500
Sorry. Forgot to copy the list.
On Wednesday 02 June 2004 10:07 am, M. L. Dodson wrote:
> On Thursday 27 May 2004 08:45 am, you wrote:
> > Hi
> >
> > Does anyone know of any freely available/open source software for
> > distance geometry calculations for small molecules?
> >
> > I'm particularly interested in the initial set up of distance
> > bounds and then the smoothing of them using the triangle (and
> > possibly tetrangle) inequalities.
> >
> > Many thanks
> > David Clark
>
> Check out nab: http://www.scripps.edu/case/
>
> This is a "molecular manipulation language" loosely associated,
via
> the Dave Case connection, with AMBER, but it can work with anything
> that can be described by a PDB file. AMBER is not required.
> Extensive distance geometry capabilities are built in. You might
> have to write a short program in nab to achieve your goals. Nab is
> quite similar to c, but with "molecular objects" as primitive
data
> types.
>
> Good luck,
> Bud Dodson
--
M. L. Dodson bdodson~at~scms.utmb.edu
409-772-2178 FAX: 409-747-8608