VMD-L Mailing List

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Sep 05 2024 - 11:13:34 CDT

I tried using ORCA 6 to run the scan jobs, and vmd-1.9.4a57 FFTK can open those outputs.

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From: owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of Mcguire, Kelly <klmcguire_at_UCSD.EDU>
Sent: Tuesday, September 3, 2024 10:29:13 PM
To: vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: vmd-l: FFTK Opt. Torsions End of File Issue

Hi, I am using VMD 1.9.4a57 and ORCA 5.0.3. When I click Run Optimization after loading all of the necessary files, I get :

End of file. No match was found for a relaxed surface scan step in FES.scan1.neg.out. I checked the output files, and there are no errors, and they finished correctly. After closing that dialogue box, then VMD says:

"renormData": no such variable can't read "renormData": no such variable while executing "return $renormData" (procedure "::ForceFieldToolKit::DihOpt::renorm" line 18) invoked from within "::ForceFieldToolKit::DihOpt::renorm $EnQM" (procedure "::ForceFieldToolKit::DihOpt::optimize" line 149) invoked from within "::ForceFieldToolKit::DihOpt::optimize" (procedure "::ForceFieldToolKit::gui::doptRunOpt" line 64) invoked from within "::ForceFieldToolKit::gui::doptRunOpt " invoked from within ".fftk_gui.hlf.nb.dihopt.runOpt invoke " invoked from within ".fftk_gui.hlf.nb.dihopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.dihopt.runOpt state !pressed; .fftk_gui.hlf.nb.dihopt.runOpt invoke } " (command bound to event)"

Is there a formatting issue between VMD and ORCA for the Opt Torsions? Or, do I use other files?

Kelly McGuire PhD
Postdoc - Herzik Lab
University of California - San Diego