VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue May 29 2012 - 10:29:53 CDT

Hello
Available: a good grade psf/pdb for a small organic ligand (obtained
by other route than FFTK), and in-vacuo evaluated Mulliken charges
(gamess-us). Is it possible to optimize the charges against water by
going directly to the OptCharges section of the FFTK plugin? I could
try that at the nearby dept, where the software used by FFTK is
available.

thanks
francesco pietra