[AMBER] SMD of QM part in QMMM MD simulation

From: Dmitri Nilov <nilovdm.gmail.com>
Date: Sat, 27 Mar 2010 15:39:47 +0300

I use QMMM MD method realized in Amber 10 by Ross Walker and Mike
Crowley and I wonder if it is reasonable to apply an external force to QM
part (active site of protein) using common SMD technique described on p.110
of manual. I just want to simulate a proton transfer, but I'm beginner at
QMMM MD, so any advise on appropriate method to force a reaction and to
estimate an energy will be appreciated.

Thanks a lot!
Dmitry Nilov,
Lomonosov Moscow State University
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Received on Sat Mar 27 2010 - 06:00:03 PDT
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