From: Yasser Almeida-Hernandez (yasser.almeida-hernandez_at_uni-due.de)
Date: Thu Aug 06 2020 - 10:52:46 CDT

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

Yes

On 06.08.2020 17:50, Peter Freddolino wrote:
> 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]
>>>> [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
>> [1]
>
>
> Links:
> ------
> [1] https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/32009.html