Re: [AMBER] SMD of QM part in QMMM MD simulation

From: M. L. Dodson <>
Date: Sat, 27 Mar 2010 08:27:16 -0500

On Sat, Mar 27, 2010 at 03:39:47PM +0300, Dmitri Nilov wrote:
> Hello!
> 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

See Tutorial A10.

Good luck.
Bud Dodson
M. L. Dodson
Business Email: activesitedynamics-at-comcast-dot-net
Personal Email:	mldodson-at-comcast-dot-net
Phone:	eight_three_two-56_three-386_one
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Received on Sat Mar 27 2010 - 06:30:02 PDT
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