From owner-chemistry: at :ccl.net Tue May  9 14:10:01 2006
From: "james vivian jamestvivian- -msn.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: Combined Molecular Dynamics and Semiempirical Methods
Message-Id: <-31725-060509134902-25759-gDBwKSJ/+K4BQaT3ehQnYg+*+server.ccl.net>
X-Original-From: "james vivian" <jamestvivian]~[msn.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Tue, 9 May 2006 13:02:35 -0400
MIME-Version: 1.0


Sent to CCL by: "james vivian" [jamestvivian|msn.com]


CHARMM + semiempirial is a nice way to fly if you want to generate the
trajectories.  You can pass charges via the "usersb" subroutine option,
feeding the charges back into CHARMM at increments along the trajectory.  If
you are only doing a ground state calculation, it's reasonably
straightforward.


> -----Original Message----- 
> > I'm looking for a way to do a classical molecular dynamics simulation
> > of a liquid (ideally with a polarizable Force Field), but with one
> > molecule treated by semiempirical methods (PM3 or similar), so
> > basically a QM/MM calculation. I know that there is the GAMESS-Tinker
> > combination, but it seems that it does not allow to compute
> > trajectories (also the version of Tinker used seems to be a bit old).
> >