VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Tue Jun 09 2020 - 18:03:55 CDT

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> 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>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>
>