VMD-L Mailing List

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Fri Jun 07 2013 - 07:40:49 CDT

Did the optimization actually converge or just reach the maximum number of
iterations? It should be impossible to violate the last bound for a
converged calculation, but for an individual step it's certainly possible.

 

From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of
Wenhao Liu
Sent: Thursday, June 06, 2013 10:59 PM
To: Vmd l
Subject: vmd-l: charge exceed the range between Low bound and High bound in
ffTK charge optimization

 

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