VMD-L Mailing List

From: Peter Freddolino (petefred_at_umich.edu)
Date: Thu Aug 06 2020 - 10:50:43 CDT

Do you have the "Build run script" box checked?

On Thu, Aug 6, 2020 at 2:36 AM Yasser Almeida-Hernandez <
yasser.almeida-hernandez_at_uni-due.de> wrote:

> It worked, thanks!
>
> On the other hand, the 'Run optimization' button doesn't work in any
> case. It only writes the script.
>
> Best,
> Yasser
>
> On 06.08.2020 04:46, Peter Freddolino wrote:
> > Out of curiosity, does it work if you replace the quotes with curly
> > braces?
> > {simulated annealing}
> > Best,
> > Peter
> >
> > On Tue, Aug 4, 2020 at 8:11 AM Yasser Almeida-Hernandez
> > <yasser.almeida-hernandez_at_uni-due.de> wrote:
> >
> >> Hello,
> >>
> >> I am struggling to parametrize two molecules for a while
> >> (https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/32009.html
> >> [1])
> >> based on the tutorial with EtOH. Since I wasn't able to optimize
> >> with
> >> the downhill method so far, I selected the simulating annealing
> >> method.
> >>
> >> When I run the TCL script I got the error:
> >>
> >>> wrong # args: should be "set varName ?newValue?"
> >>
> >> .. in the line of the optimization method. The script writes
> >> "simulated
> >> annealing" in that section, so I think the error is because of the
> >> space, provoking the TCL recognizes the two words as two arguments
> >> when
> >> it should be one. This happens in both VMD 1.9.3 and 1.9.4 alpha.
> >>
> >> Is this a bug? If so, how to correct it?
> >>
> >> Regards,
> >> Yasser
> >>
> >> --
> >> Dr. Yasser Almeida-Hernandez
> >> Postdoctoral Researcher
> >> Computational Biochemistry
> >> T03 R01 D45
> >> Faculty of Biology
> >> University of Duisburg-Essen
> >> Universitätsstr. 2, 45117 Essen
> >> Email: yasser.almeida-hernandez_at_uni-due.de
> >> Phone: +49 201 183 2457
> >
> >
> > Links:
> > ------
> > [1] https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/32009.html
>