VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Jul 24 2013 - 08:32:42 CDT

Hello:
Where to find a rationalization of the strategy of optimizing the
partial charges against water also for a non-polar ligand (or part of
it) buried into a non-polar protein pocket? I understand that this is
a more general question than relating to FFTK but I am now at that.

thanks
francesco pietra