Subject: Announce: MolEdit 1.0.b

From: Peter Gedeck <[email-masked]>
Date: Wed, 10 May 1995 16:50:42 +0100 (NFT)

Hello

Recently, I announced version 1.0 of my program MolEdit on this forum.
Due to the fact that some people had problems to download the files
from my FTP-server I uploaded them to ftp.ccl.net. 

This is also a newer version of MolEdit (1.0.b) that allows to create 
HPGL-files of the graphical display, so that the pictures can be used 
in other programs. 

Additional information is available at the WWW-page:
http://pctc.chemie.uni-erlangen.de/~gedeck/moledit.html

To download the program either access my FTP-server (in Europe) at
pctc.chemie.uni-erlangen.de (131.188.120.2) in directory  /pub/moled

or use the CCL archives:
via anonymous ftp
  www.ccl.net in /pub/chemistry/software/MS-DOS/MolEdit
via gopher
  gopher gopher.ccl.net 73
    software --> MS-DOS --> MolEdit
via WWW:
  http://www.ccl.net/chemistry.html
    C.C.Archive --> Software --> software archives --> MS-DOS --> MolEdit
via e-mail
  send a message:
      select chemistry
      help overview
      limit 1MByte
      size 60kbytes
      cd software/MS-DOS/MolEdit
      dir
      get README
      get *.exe
      quit
  to [email-masked]

On both servers you can also find versions of the Babel program.

Yours,

Peter

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

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

MolEdit 1.0.b
*************

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). 
 o Creation of HPGL-files 

In the current version MolEdit fully supports several file formats. 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.