VMD-L Mailing List

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Tue May 29 2012 - 11:08:02 CDT

Yes, except that you start at the "Water Int." tab to set up the QM calculations.

-----Original Message-----
From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of Francesco Pietra
Sent: Tuesday, May 29, 2012 10:30 AM
To: vmd-l_at_ks.uiuc.edu
Subject: vmd-l: FFTK for adjusting partial charge only

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