Subject: Re: CCL:MOPAC software - free versions for Windows

From: "Dr. Andreas Klamt" <[email-masked]>
Date: Mon, 19 Mar 2001 08:04:27 +0100

Dear CCLers,

does anyone know whether these no-cost versions of MOPAC7 are bug fixed? It is known that MOPAC7 is not as bug-free as the older
versions of MOPAC have been, just since Jimmy Stewart stopped his development work on MOPAC7 shortly after the release. There is
no instance any more for people having contributed code to MOPAC7 to get bugs officially fixed. For example I am aware of
several severe bugs in COSMO in MOPAC7, which for a long time have been removed in the maintained MOPAC versions. The bugs
turned out more or less accidently since some one the apparently very rare MOPAC7 users asked me about strange results. I
assume, that the COSMO part in MOPAC7 is not the only one having bugs.

The question is, whether it makes sense to recommend the use of an eight year old code (release of MOPAC7 was 1993) of unknown
quality, whithout having the contacts to all the contributors who really understand the different parts of the code.

Andreas
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Robert Jorissen schrieb:
> 
> There are at least two versions of MOPAC 7 which have user interfaces.
> 
> Winmopac7.21 from Roman Shchepin and Dmitriy Litvinov uses the publicly
> available programs MOPAC 7, the Rasmol molecular visualization program and
> the molecular coordinate format conversion program Babel and puts them
> together in a PC interface. You have to type in the Z-matrix but quick
> visualization using Rasmol greatly helps. The relevant Web pages are
> http://members.fortunecity.com/winmopac/ and
> http://winmopac.narod.ru/english.html. This program is free.
> 
> The program Mopd from Peter Zhou also visualizes the molecules in MOPAC
> files. This program, as well as a compiled version of MOPAC 7 (for 60 heavy
> atoms and 60 hydrogens), can be downloaded at no cost from
> http://www.geocities.com/peterxz/. These programs require Windows 95 or
> Windows NT.
> 
> Robert Jorissen
> Ludwig Insitute for Cancer Research, Melbourne branch
> 
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