VMD-L Mailing List

From: Almeida-Hernández, Yasser, Dr. (yasser.almeida-hernandez_at_uni-due.de)
Date: Tue Sep 29 2020 - 11:49:53 CDT

However, I have been experiencing several errors from FFTK with very non-obvious messages (honestly tcl is not friendly at all when it comes to errors), or the program just stay unresponsive. For example, Gaussian produces some log files wich terminate normally but in the end, it states "This type of calculation cannot be archived." When loading the QM data (during torsions optimization) FFTK just get stuck, with no message. I solved by re-running Gaussian.

Best,

Yasser

________________________________
From: JC Gumbart <gumbart_at_physics.gatech.edu>
Sent: Tuesday, September 29, 2020 6:41:11 PM
To: Almeida-Hernández, Yasser, Dr.
Cc: VMD Mailing List
Subject: Re: vmd-l: Re: FFTK Opt Torsions: can not find channel named ""

Maybe! We tried to make FFTK robust to all sorts of input combinations, but it’s still possible that certain ones cause some subtle, hard-to-track-down error. Glad to see you got it to work though.

Best,
JC

On Sep 29, 2020, at 5:25 AM, Almeida-Hernández, Yasser, Dr. <yasser.almeida-hernandez_at_uni-due.de<mailto:yasser.almeida-hernandez_at_uni-due.de>> wrote:

Hi all,

The error was solved when I deselect the debug file option in the Advanced Settings.

Is this a bug?

Bests
________________________________
From: owner-vmd-l_at_ks.uiuc.edu<mailto:owner-vmd-l_at_ks.uiuc.edu> <owner-vmd-l_at_ks.uiuc.edu<mailto:owner-vmd-l_at_ks.uiuc.edu>> on behalf of Almeida-Hernández, Yasser, Dr. <yasser.almeida-hernandez_at_uni-due.de<mailto:yasser.almeida-hernandez_at_uni-due.de>>
Sent: Monday, September 28, 2020 12:45:50 PM
To: VMD Mailing List
Subject: vmd-l: FFTK Opt Torsions: can not find channel named ""

Hi all,

I am getting this error during the torsions optimization in FFTK.

All the fields are properly filled with the respective paths and files.

Any thought?

Thanks in advance,
Yasser 

--
Dr. Yasser Almeida-Hernandez
Postdoctoral Researcher
Computational Biochemistry group
T01 R03 D45
Faculty of Biology
University of Duisburg-Essen
Universitätsstr. 2, 45117 Essen
Email: yasser.almeida-hernandez_at_uni-due.de<mailto:%20yasser.almeida-hernandez_at_uni-due.de>
Phone: +49 201 183 2457<tel:+49%20201%20183%202457>