Subject: Announce: MolEdit 1.0

From: Peter Gedeck <[email-masked]>
Date: Fri, 17 Feb 1995 13:08:16 +0100 (NFT)

Hi,

I thought it's time to announce the new release of my program MolEdit. This 
is an editor for the MS-DOS system, below you will find a description of 
its features. 

MolEdit is freeware, further information is available at the WWW page: 
  http://pctc.chemie.uni-erlangen.de/~gedeck/moledit.html
or download the program from
  ftp://pctc.chemie.uni-erlangen.de/pub/moled

If you download and use it, send me a note, so that I can keep you
informed about bug-fixes. Also, please read the copyright in the
readme-file.

Peter

---------------------------------------------------------------------------

MolEdit 1.0
***********

Editor for Mopac-Files
======================

Introduction
============

MolEdit is an editor specially designed to prepare input-files for
quantum-chemical programs. During the construction of an input-file it is
always possible to check the correctness of the defined structure. In case
of errors MolEdit provides informative error messages for the implemented
input formats. 

In addition the combination of the editor with a molecule-viewer allows to
examine the defined geometrical structure. This is especially valuable for
the creation of z-matrices. The molecule-viewer allows to rotate and to
translate the molecule. The structure can be displayed in five different
ways: 

 o Wire-frame 
 o Ball-and-Stick 
 o Dot-clouds 
 o Grid 
 o Spheres 

The combination of an editor with a molecule-viewer will make it very easy
for beginning students to learn to write z-matrices. 

Other features included in MolEdit are: 

 o Formatting input-files 
 o Converting between different formats (Mopac <=> GIP) 
 o Deleting Dummy-Atoms 
 o Inserting and deleting of atoms (while keeping the references correct). 

In the current version MolEdit fully supports several file formats itself. 
These are: 

 o The Mopac file format, which is used by the semiempirical program packages 
   Ampac, Mopac and Vamp. 
 o The GIP (geometry-interchange-program) format 
 o The Xmol format 

Other file formats, among those the Gaussian-file formats are accessible
through the conversion utility Babel. MolEdit provides a interface that
simplifies the usage of Babel. 

MolEdit is also able to load, edit and save UNIX-Files. The is useful, if
UNIX-filesystems are mounted via NFS. 

MolEdit is a DOS-application written for the IBM-PC-AT and needs a VGA or
EGA-card, either monochrome or color. A coprocessor is recommended but not
necessary. In case the real-mode-version of the program is used, either
the use of expanded-memory or of a disk-cache is recommended. The program
was tested with monochrome-VGA-cards and should adjust itself to this
mode. 

-------------------------------------------------------------------------

Peter Gedeck
Inst. f. Physikalische Chemie I
Egerlandstrasse 3
91058 Erlangen
Germany

Tel: ++9131 - 85 7335  Fax: ++9131 - 85 8307
E-Mail: [email-masked]
WWW: http://pctc.chemie.uni-erlangen.de/~gedeck/gedeck.html

---

From: Paul Friedman <[email-masked]>
Date: Fri, 17 Feb 1995 22:56:48 -0500 (EST)

Sounds very useful. Will try it. 
                         Paul Friedman

On Fri, 17 Feb 1995, Peter Gedeck wrote:

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