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578. CMAP: Chemical Modeling Applications Platform (MVS
Version 1.5)
by Brian T. Luke, IBM Corporation, 41UD/276,
Neighborhood Road, Kingston, New York 12401
CMAP is an interactive MVS program that acts as a pre-
and post-processor for six third-party computational
chemistry applications: AMBER, AMPAC (QCPE 506),
ANNEAL (QCPE 599), GAUSSIAN86, MOPAC (QCPE 560) and
QCFF/PI (QCPE 542).CMAP also contains modified
versions of three QCPE programs: DENSITY (QCPE 540)
which graphically displays the orbital, total, or
difference electron density for wavefunctions
determined by AMPAC or MOPAC; ECEPP/2 (QCPE 558) which
calculates the energy of a polypeptide; and QCFF/PI
which is an approximate energy program designed to
determine the optimized geometry and harmonic
vibrational frequencies of organic compounds. In
addition, CMAP can interactively calculate the overlap
of two different structures, using the internal program
D2MIN, and the moments of inertia of a stored
structure.
With CMAP, you can also build proteins and general
molecules and modify proteins, DNA, RNA and general
molecules.CMAP can read structures from the
Brookhaven Protein Data Bank, input and output files
from the supported applications, pre-field Cartesian
and internal coordinate files, and general sources with
a user-supplied input template. You can archive
various calculational results and retrieve them at a
later time. CMAP can use a structure to build a
Brookhaven PDB file or to create input (with JCL) for
each of the supported codes.
The program is written to use the IBM graphics package
graPHIGS*, and optionally GDDM/Base*, to display
structures in seven different styles: ball-and-stick,
dual wire for stereo, ribbon plot of a protein
backbone, solid representation of the Van der Waals
surface, wire plot of the protein backbone, wire plot
of the whole molecule or an alpha-carbon distance map.
CMAP also displays the results of an AMBER dynamics
simulation, or an ANNEAL Simulated Annealing job, in
either a stepwise or animated (using an IBM 5080
graphics subsystem only) fashion. CMAP can also
display harmonic vibrational motions determined from
AMBER, AMPAC, GAUSSIAN86, MOPAC or QCFF/PI in either an
overlayed or animated (using an IBM 5080 graphics
subsystem only) fashion.
Most CMAP functions do not require graPHIGS or GDDM to
be installed. They are only needed if you want to
graphically display a structure or calculated result.
Several other capabilities are contained in CMAP,
including an on-line HELP facility.CMAP is
distributed with a set of 19 demonstrations which show
how to use all CMAP commands, except HELP. In total,
over 100 English commands are understood by this
version of CMAP.
*graPHIGS and GDDM are trademarks of the
International Business Machines Corporation.
FORTRAN 77 and one Assembler routine (IBM)
Lines of Code: 59,600
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