If one performs TI caculation using crgmask to remove the charge on a
particular atom, does it makes any difference setting the crgmask if the
atoms in the mask are treated by qm method. I mean, is DV/DL actually being
computed relative to the difference between a charged atom and a non
charged atom? Or is the qm part of the system indifferent to such a tool?
Thank you
Fabrício
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Feb 21 2013 - 07:00:02 PST
