VMD-L Mailing List

From: Peter Freddolino (petefred_at_umich.edu)
Date: Wed Aug 05 2020 - 21:46:46 CDT

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)
> 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
>
>