VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Tue Jun 09 2020 - 20:12:50 CDT

No need to compile! On a Mac, you can find your plugins directory at

/Applications/VMD\ 1.9.4***/Contents/vmd/plugins/noarch/tcl/fftk1.3/

Just edit fftk_SharedFcns.tcl and you’ll be good to go.

FFTK is intended to support all versions of Gaussian, but they often make small formatting changes between versions that break our parsers.

Best,
JC

> On Jun 9, 2020, at 9:05 PM, Valentin Gogonea <v.gogonea_at_csuohio.edu> wrote:
>
> JC:
>
> Thank you for the suggestion. It looks like I have to compile it from source.
>
> When do you think there will be an updated macOS (Mojave) binary available in case I will not be successful with the compilation?
>
> Does ffTK works only with Gaussian09 or also with more recent versions of Gaussian?
>
> Thank you.
>
> Valentin
>
> Valentin Gogonea, Ph.D.
> Professor
> Department of Chemistry
> Cleveland State University
> 2121 Euclid Avenue, SI 422
> Cleveland, OH 44115
> Tel: (216) 875-9717
> Fax: (216) 687-9298
> v.gogonea_at_csuohio.edu <mailto:v.gogonea_at_csuohio.edu>
>
>
>
>
>
>
>
>> On Jun 9, 2020, at 7:03 PM, JC Gumbart <gumbart_at_physics.gatech.edu <mailto:gumbart_at_physics.gatech.edu>> wrote:
>>
>> CAUTION: This email originated from outside of Cleveland State University! Do not click links, open attachments or reply, unless you recognize the sender's email address and know the content is safe!
>> You found a bug! Indeed, as often happens, something changed between versions in Gaussian and new FFTK code to check the QM software used breaks on old versions, namely Gaussian 09. I’ll put a fix in a later version of VMD but in the meantime, you can edit your fftk_SharedFcns.tcl in the VMD installation (plugins/noarch/tcl/fftk1.1/) to change the following line
>>
>> if { [string match -nocase “*Gaussian, Inc. All Rights Reserved*” $line] } {
>>
>> to
>> if { [string match -nocase “*Gaussian, Inc.*” $line] } {
>>
>> Best,
>> JC
>>
>>> On Jun 9, 2020, at 1:58 PM, Valentin Gogonea <v.gogonea_at_csuohio.edu <mailto:v.gogonea_at_csuohio.edu>> wrote:
>>>
>>> Hi JC,
>>>
>>> The error appears in the geometry optimization step when I click on “Load QM Output File” button. I attached a screenshot to see the error.
>>>
>>> Thank you for your help.
>>>
>>> Valentin
>>>
>>> Valentin Gogonea, Ph.D.
>>> Professor
>>> Department of Chemistry
>>> Cleveland State University
>>> 2121 Euclid Avenue, SI 422
>>> Cleveland, OH 44115
>>> Tel: (216) 875-9717
>>> Fax: (216) 687-9298
>>> v.gogonea_at_csuohio.edu <mailto:v.gogonea_at_csuohio.edu>
>>>
>>>
>>> <Screen Shot 2020-06-09 at 1.52.41 PM.png>
>>>
>>>
>>>
>>>
>>>> On Jun 9, 2020, at 1:27 PM, JC Gumbart <gumbart_at_physics.gatech.edu <mailto:gumbart_at_physics.gatech.edu>> wrote:
>>>>
>>>> CAUTION: This email originated from outside of Cleveland State University! Do not click links, open attachments or reply, unless you recognize the sender's email address and know the content is safe!
>>>> Which optimization step? What is the exact error you get?
>>>>
>>>> Best,
>>>> JC
>>>>
>>>>> On Jun 8, 2020, at 7:16 PM, Valentin Gogonea <v.gogonea_at_csuohio.edu <mailto:v.gogonea_at_csuohio.edu>> wrote:
>>>>>
>>>>> Hello everybody:
>>>>>
>>>>> I am following the ffTK tutorial (http://www.ks.uiuc.edu/Training/Tutorials/science/ffTK/ffTK-tutorial-files/ <http://www.ks.uiuc.edu/Training/Tutorials/science/ffTK/ffTK-tutorial-files/>) using ethanol as an example. In the Optimization step the program fails to load the gaussian output file provided by the tutorial.
>>>>>
>>>>> I found in the list a discussion back in 2017 about the same error but not concerning a file from the tutorial, but I wonder if anybody else encountered the same problem with the files provided in the tutorial.
>>>>>
>>>>> I am using VMD 1.9.4 a42 version for Mac (macOS Mojave).
>>>>>
>>>>> Can anybody give me a hint of what the problem might be?
>>>>>
>>>>> Thank you for your help.
>>>>>
>>>>> Best,
>>>>>
>>>>> Valentin
>>>>>
>>>>> Valentin Gogonea, Ph.D.
>>>>> Professor
>>>>> Department of Chemistry
>>>>> Cleveland State University
>>>>> 2121 Euclid Avenue, SI 422
>>>>> Cleveland, OH 44115
>>>>> Tel: (216) 875-9717
>>>>> Fax: (216) 687-9298
>>>>> v.gogonea_at_csuohio.edu <mailto:v.gogonea_at_csuohio.edu>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>
>>>
>>
>