Re: CCL:Software for distance geometry calculations

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