Subject: Re: CCL:PES and structure software

From: [email-masked] (Per-Ola Norrby)
Date: Tue, 28 Jan 1997 10:38:24 +0100

Jeff Gosper wrote:
>I am interested in locating software pacakges (both free and
>commerical) that provide a facility for displaying potential energy
>surfaces (probably as contour maps) and link these to chemical structures.
>That is, the software must included the ability to pick/locate points on
>the potential energy surface and display the structures associated with
>these points.
>
>I am aware that GridView and CAChe are able to this but what about SPARTAN
>or other programs. Any information would be greatly appreciated.

        Jeff,

        MacroModel can do something like this for 1D and 2D dihedral
drivers.  It's not perfect though, the structure displayed when you click
at the map is not the actual calculated structure, but is just rotated to
the corresponding dihedral angles.

        Per-Ola Norrby

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 *  Per-Ola Norrby, Associate Professor
 *  The Royal Danish School of Pharmacy, Dept. of Med. Chem.
 *  Universitetsparken 2, DK 2100 Copenhagen, Denmark
 *  tel. +45-35376777-506, +45-35370850    fax +45-35372209
 *  Internet: [email-masked], http://compchem.dfh.dk/