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598. InterCon: A Program for Interconverting Molecular
Coordinates
by Stuart Green and Henry S. Rzepa, Department of
Chemistry, Imperial College, London SW7 2AY, England
InterCon sets out to provide a flexible interface
between molecular coordinate and connectivity data in
various formats and, in particular, to provide a range
of "filters" between crystallographic data, molecular
modellingprograms,computationalchemistry
applications such as MOPAC and microcomputer-based
display and structure drawing packages. Whereas some
of this connectivity is available within proprietary
modelling systems, the source code is not always
available to the user. Our intention is to provide a
source kernel to which the user's own "filters" can
readily be added. A help file is available which can
be converted into a VMS help library and which also
serves as a manual.
In the current version of the program, input is
accepted for molecular coordinates in standard
Cambridge Crystal format (.FD), in the UK Daresbury
Laboratory Chemical Databank format (.XR) or from the
molecular mechanics program MacroModel. Extension to
the proposed SMD (Standard Molecular Data) format is
straightforward. In these cases, connectivity data is
available, and InterCon will attempt to assign
molecular mechanics-style atom types to the data.
MOPAC Cartesian coordinates can also be processed, but
in this case connectivity data are not available;
therefore, the program will attempt to insert this
information based on simple bond-length considerations.
Output can be in fractional coordinate (.FD),
MacroModel or MOPAC form. In addition, several popular
Macintosh program formats are supported, including
ChemDraw, Chem3D and ALCHEMY II.
The program should be readily implementable on VMS,
UNIX or microcomputer systems. The code was developed
and tested on a VAX VMS system.
NOTE:In order to take advantage of the directory
structure of this system, QCPE will distribute it
in VAX BACKUP format on half-inch magnetic tape or
TK-70 tape cartridge ONLY.
C Compiler
Lines of Code: 3000
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