Subject: Re: CCL:MM3

From: Mehnert Thomas <[email-masked]>
Date: Mon, 09 Aug 1999 10:14:37 +0200

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