VMD-L Mailing List

From: Wenhao Liu (mdsimulate_at_gmail.com)
Date: Fri Jun 07 2013 - 09:16:14 CDT

Hi JC,
I saw the vmd TkConsole printed out line: *Simulated annealing converged. *This
implied that the simulated annealing optimization actually converged,
right? And I checked COLP tab to in result and found that even delta values
of some interactions are deviate away from 0 much they all converged to
specific values.

Wenhao

On Fri, Jun 7, 2013 at 8:40 AM, JC Gumbart <gumbart_at_ks.uiuc.edu> wrote:

> 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 ****
>