VMD-L Mailing List

From: Wenhao Liu (mdsimulate_at_gmail.com)
Date: Wed Apr 17 2013 - 01:53:12 CDT

Hello vmd people,
I was just wondering is it required to set up more than 1 hydrogen bonding
for Acceptor (like the oxygen that can bonding with 2 hydrogen of the
water) when I need to do the water interaction Gaussian calculation in
charge optimization step? But I can only have 1 possible conformation to
put water molecule bonding with oxygen in Acceptor indices, the other
possible hydrogen boding between oxygen and hydrogen of water should be in
different orientation, right? Or I can just set the weight of this
calculation to 2 when I do the charge optimization? Thanks in advance.

Wenhao