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QCPE
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Main / Catalog / Section09
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588. Random Incremental Pulse Search
*
by David M. Ferguson and Douglas J. Raber, Department
of Pharmaceutical Chemistry, University of California,
San Francisco, California 94143
RIPS is a method for locating a global minimum. It
has been tested extensively in searching the potential
surfaces of metal complexes such as 7-coordinate
lanthanide. The algorithm is implemented with a
modified version of MM2(77) which has a metal-extended
force field. This version is identified as MM2MX.
This package contains both RIPS and MM2MX.
MM2MX differs from MM2(77) in several significant ways.
This system has been expanded to handle up to 999 atoms
and permits coordination numbers up to 20.
The force field in MM2MX excludes 1-3 bending terms
about the metal center; instead, it explicitly includes
1-3 nonbonded van der Waals interactions. This affords
a model based mainly on steric interactions about the
ligating atoms.
This system has been carefully adapted to the VAX
environment. As a convenience to VAX users, we are
distributing it in VAX COPY format.
Lines of Code: 8884
FORTRAN 77
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