CCL: Combined Molecular Dynamics and Semiempirical Methods

 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).
 > >