VMD-L Mailing List
From: Peter Freddolino (petefred_at_umich.edu)
Date: Thu Aug 06 2020 - 10:53:48 CDT
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- In reply to: Yasser Almeida-Hernandez: "Re: Error Qbug=3F=29=20with=20Simulated=20anne?= aling in FFTK-Bond/Angle opt"
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Right, so if you do, then it builds the script without attempting to
actually run it. Try unchecking it...
On Thu, Aug 6, 2020 at 11:53 AM Yasser Almeida-Hernandez <
yasser.almeida-hernandez_at_uni-due.de> wrote:
> > 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
>
- Next message: Peter Freddolino: "Re: Error (bug?) with Simulated annealing in FFTK-Bond/Angle opt"
- Previous message: DUCHER Roland: "TR:"
- In reply to: Yasser Almeida-Hernandez: "Re: Error Qbug=3F=29=20with=20Simulated=20anne?= aling in FFTK-Bond/Angle opt"
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