|
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) |