Subject: New chemistry tools for IBM Visualization Data Explorer

From: [email-masked]
Date: Fri, 9 Sep 94 11:22:21 EDT

Along with the release of IBM's Visualization Data Explorer 2.1
 are a new chemistry tools. These tools are available through the
 Data Explorer public repository at Cornell University. The tools consist
 of a number of user contributed modules and Data Filters. The newest of these
 tools are:

 Any2DX:
 A filter for converting various molecular structure file formats
 from widely used computational chemistry programs into Data Explorer format.
 As currently implemented, it can be used to prepare PDB, CHARMn CRD, Sybyl
 MOL2 and generic free format files for molecular model representation using
 Visualization Data Explorer. The output of Any2DX is a file containing a
 single DX field which specifies the molecular structure in terms of the
 atomic numbers of the atoms, their positions, and the connections specifying
 the covalent bonds, and optionally, a colors and radii components.

 Gauss2DX:
 This filter converts Gaussian92 grid files to the Data Explorer format.
 It creates input to visualize molecular orbitals, electrostatic distributions,
 electron densities, and density gradients. It runs external to both Gaussian
 and Data Explorer. The user is prompted for an input file name in
 either binary or ASCII format. The filter generates both the molecular
 structure file and the corresponding property files in the Data Explorer
 format for direct Import.

 Mopac2DX:
 This filter is in test and will be available shortly:

 *For more information on Visualization Data Explorer, the NEW DEC alpha
 version and NEW PARALLEL SMP versions for SGI and Sun multiprocessors
 Contact:
 Rich Sefecka
 IBM Watson Research Center
 Hawthorne, New York
 email: [email-masked]
 telephone: 914 784-5089