Re: CCL:MM3

[Mehnert Thomas <tmehnert \\at// physik.tu-muenchen.de>]

Hi alltogether,
 For some weeks I had a kind of problems concerning force field
 calculations and visualizing molecular bond orbitals. Nevertheless I do
 not have my original questions anymore I want give you two pages
 concerning the above-named problems.
 The first program represents a summary of al lot of molecular mechanic
 programs and this TINKER package is available via the Web page
 http://dasher.wustl.edu/tinker/ .
 The other program called MEHMACC calculates visualizable input-files of
 Electron localization function [ELF] (similar to bonding MOs) and other
 molecular properties.  Indeed for representations of 3D pictures of ELF
 you need an "explorer" graphical system to my knowledge only available
 on SGI.
 The MEHMACC-Package is now available under:
 =======================================
 "ftp.inorg.chem.ethz.ch/pub/mehmacc"
 (via netscape)
 or
 ftp ftp.inorg.chem.ethz.ch
 user: anonymous
 >cd pub/mehmacc
 >bin
 >get mehmacc.tar.gz
 ========================================
 Copy the file in the directory you want
 install mehmacc and unpack it
 ("gunzip mehmacc.tar.gz" and "tar -xvf mehmacc.tar").
 To finish the installation follow the intructions in the README-file.
 The MEHMACC-package contains the following programs:
 1.  MEHMACC: Version 2.0 based on EHMACC
              (Extended Huckel Molecular and Crystal Calculation)
         modified for the calcualtion of the Total and Partial Electron
 Density, ELF
              (Electron Localization Function) and performing
 Charge-Iterations
 2.  EHPC   : Extended Huckel Property Calculations
 3.  PROPPLOT: Extended Huckel Property Plot
 4.  CONTPLOT: Contour line plot program for the representation of
               the elctron density and electron localization function
               in two dimensions.
 5.  GRAPA   : Color representations of ELF projected on the electron
 density
               in two dimensions (pixel representation of the electron
 density)
 6.  KPS     : Program for k-point generation
 I hope it may help some people
 Thomas Mehnert
 Technical University of Munich
 Germany