VMD-L Mailing List

From: Yasser Almeida-Hernandez (yasser.almeida-hernandez_at_uni-due.de)
Date: Thu Aug 06 2020 - 01:36:32 CDT

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