[AMBER] Splitting cyclic molecule into QM and MM parts

From: Dmitry Nilov <nilovdm.gmail.com>
Date: Fri, 27 Jan 2012 16:12:33 +0300

Dear Amber community!

I want to split a cyclic molecule into quantum mechanics (QM) and
molecular mechanics (MM) parts during QM/MM MD simulation (with the
use of semiempirical methods incorporated into Amber10 Sander module)
as depicted in the attached file. But I am not shure that such a
partitioning is acceptable. Are there any known problems related to
splitting a cycle into QM and MM regions?

Thanks in advance and excuse me for this off-topic question!

-- 
Dmitry Nilov
Faculty of Bioengineering and Bioinformatics,
Lomonosov Moscow State University
web: http://enzyme.fbb.msu.ru/

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Received on Fri Jan 27 2012 - 05:30:03 PST