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MOPAC users

Moderators: kadir, krylov, piotr.

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Author Post
Member
Registered: Oct 2009
Posts: 14
Hi all
Is anyone aware of a MOPAC mailing list or user forum? Any MOPAC users aroung here on IOpenShell?

Thanks for comments.

Martin
Member
Registered: Mar 2008
Posts: 42
ya i have done some calculation few years back. not aware of any mailing list.

I Think Prof Zipse given some examples in his web page for understanding basic input structure also soem other web pages like http://www.cmbi.kun.nl/~borkent/compcourse/coord.html
is also available
« Last edit by anupvthomas on Tue Sep 07, 2010 5:08 pm. »
Member
Registered: Mar 2008
Posts: 42
http://www.chem.utas.edu.au/staff/yatesb/honours/modules/mod3/semi.html

CCL.net is may be usefull
Administrator
Registered: Aug 2009
Posts: 43
Location: Cleveland, OH
Martin, do you have any specific questions?
Member
Registered: Oct 2009
Posts: 14
Hi, Thanks for the replies so far. Well, I didnt want to post any specific question until I could see if forum members are using MOPAC. I'm in regular contact with the developer of MOPAC on specific questions, but I guess his time is limited as well so I thought it might be worth looking for other places to post questions/ engage in discussion on MOPAC.
What I am working on is mainly the application of the MOZYME (localized molecular orbital) method of MOPAC in the study of enzyme function. I would like to share experiences with other users, since I believe this method (especially the transistion state search algorithm) can be very powerful in quantitative prediction of mutant activity. It allows for a full semi-empirical treatment of large systems (>700 atoms) and thus for the study of formation and breaking of bonds without the trouble encountered in QM/MM methods.
It would be cool to hear if anyone uses MOZYME and on what systems.

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