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621. ESTAR: Electrostatic Properties Research Package
by Markus Breuer, Max Planck Institute for
Biochemistry, W-8033 Martinsried, Germany
ESTAR (Electrostatic Properties Research Package) is a
FORTRAN program to analyze the electrostatic properties
of molecules based on quantum mechanical Ab Initio
calculations. In addition, efficient strategies for
the accurate modeling of charge distributions in large
systems can be developed. Since ESTAR does not contain
code to perform Ab Initio calculations, communication
with several standard quantum chemical program packages
is supported. At present, these include TURBOMOLE,
GAMESS and GAUSSIAN.
The capabilities of ESTAR include:
* Calculation of molecular multipole moments
* Calculation of distributed multipoles using
Stone's method (DMA)
* Calculation of cumulative atomic multipole
moments
* Numerical integration of the electron density
and calculation of atomic multipole moments
according to Hirshfeld's stockholder principle
* Calculation of distributed multipoles by
fitting the electrostatic potential of a multipole
model to the potential calculated quantum
mechanically
* Construction of multicenter multipole models
from standard fragments
* Transfer of multicenter multipole moments
* Construction of multicenter multipole models
for large molecules from Ab Initio calculations on
small fragments
* Calculation of the electrostatic potential from
a multipole model
* Calculation of electrostatic interaction
energies
* Analysis of the convergence behavior of a
multipole expansion
* Comparison between different models describing
the electrostatic properties of a molecule
NOTE:This is a large system which will be
delivered in TAR or in VAX COPY (ANSI D) format
only.
Lines of Code: 60,091
FORTRAN (CONVEX)
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