VMD-L Mailing List

From: Wenhao Liu (mdsimulate_at_gmail.com)
Date: Thu Jun 06 2013 - 21:58:35 CDT

Hi vmd people,
When I am doing the charge optimization by using ffTK plugin, I set the Low
bound and High bound for all atoms in my system, the optimized result
showed that all atoms are within their range except the last atom in charge
group. I set that oxygen's range from -0.9 to -0.8 but it gave me -0.5
result. I was quite confused that how can this happen? Looking forward to
your ideas!

Wenhao