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551. PRODIS: Low-Energy Conformations of Flexible
Molecules
by Lilly Sanathanan, Elizabeth Danaher, Ki Kim and
Yvonne Martin, Pharmaceutical Products Division, Abbott
Laboratories, North Chicago, Illinois 60064
PRODIS generates both the distance probability
distribution for each conformation separately and for
the molecule as a whole, obtained by adding the
probability functions for all conformations. The
program also identifies the most probable distance and
lists, in descending order, conformations most likely
(according to their probabilities around the most
probable distance) to give rise to the most probable
distance. This program also finds conformations with
the exact distance of the user-supplied modal distance.
An option is available to create an SAS graph file
which plots the probability vs. distance and the
structural formula. The structural formula is only
available in one of the PRODIS versions (PRODIS). The
program also outputs energy contour maps.
There are two versions of the program, PRODIS and
PRODIS2. PRODIS2 inputs CHEMLAB SCAN and DISTSCAN.MAP
files. PRODIS inputs the output file from an old
version of the SCAN option in CHEMLAB which has been
modified at Abbott. The two versions do basically the
same things except the input file formats are different
and, as mentioned, PRODIS2 does not have an option to
plot the structure.
Both versions are supplied in QCPE 551.
NOTE: This system is being distributed on its own 600'
tape in ANSI Standard (VAX COPY) format.
FORTRAN (VAX)
Lines of Code: 3588
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