Dear AMBER
Regarding to QM/MM energy terms, I found one recent posted by Dr. Ross discussing the energy terms. There the EEL is stated as the electrostatic interactions between MM-MM atoms.
********
EEL = All classical MM-MM point charge interactions in the direct space.
*******
So, does it mean it doesn't include the EEL interactions with the QM atoms?
If yes, so, why EEL for the complex calculate at MM level differs from the EEL for the complex at QM/MM (where only the ligand is described at QM level)?
Thanks
Eliac
P.S. Thanks to Dr. Andreas
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 06 2011 - 16:30:02 PST
