From owner-chemistry@ccl.net Tue May  9 10:33:03 2006
From: "Heribert Reis hreis:+:eie.gr" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: Combined Molecular Dynamics and Semiempirical Methods
Message-Id: <-31721-060509093813-32306-OBtMms360IT1noGRDqvxNw]-[server.ccl.net>
X-Original-From: "Heribert  Reis" <hreis-.-eie.gr>
Date: Tue, 9 May 2006 09:38:09 -0400


Sent to CCL by: "Heribert  Reis" [hreis|-|eie.gr]
Hello,

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). 

Anyone knows a possibility to do this? A bit of additional programming 
would not be an unsurmountable hurdle. 

Thanks for any suggestion.

Heribert Reis