[ghemical-devel] Mopac7.1

[Tommi Hassinen]

Hello,

just wanted to say that I agree, but also I have no time for a project like this right now.

Regards,
Tommi

________________________________________
From: ghemical-devel-bounces at bioinformatics.org [ghemical-devel-bounces at bioinformatics.org] On Behalf Of Michael Banck [mbanck at debian.org]
Sent: Wednesday, October 07, 2009 3:35 PM
To: ghemical-devel at bioinformatics.org
Subject: [ghemical-devel] Mopac7.1

Hi,

I ran accross http://openmopac.net/ again and noticed that it has
mopac7.1 source code: http://openmopac.net/Downloads/Mopac_7.1source.zip
This was mentioned on this list quite a while ago, but nothing came out
of it so far.

Back then, RM1 (http://www.rm1.sparkle.pro.br/) got also discussed, but
its implemtation was sort of discouraged by Rzepa Henry.  As RM1 is
billed to be one of the main feature additions (besides PM6, which is
probably the bigger thing) of Mopac200x on top of Mopac7.x, maybe it
makes sense to revisit this?

I am short on time right now, but updating the mopac7 SF project to the
f90 version and providing a library for integration in ghemical would be
nice.

I haven't really looked at the source a lot (and there appears to be no
documentation and little code comment), so I cannot say what other
advantages over Mopac7 there are.


Michael

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