RE: Gaussian Dihedral Scan Log files visualization.

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Mon Nov 05 2018 - 12:10:48 CST

Do you have a psf specified in the same window? The parser for log files needs some information from the psf (like the number of atoms) in order to have the correct behavior.

-Josh

On 2018-11-03 20:54:56-06:00 owner-namd-l_at_ks.uiuc.edu wrote:

Dear all,
I have been trying to use ffTK to learn small molecule parameterize. And still learning some aspects of the tutorial for ethanol. Though calculation are without any error, I am not able to visualize Gaussian Dihedral Scan Log files in the Scan Torsions tab. When I try to load the log file (ETOH.scan*.log) I get the following error message:
can't read "::ForceFieldToolKit::GenDihScan::psf": no such variable
can't read "::ForceFieldToolKit::GenDihScan::psf": no such variable
    while executing
"if { [llength $glogs] == 0 } {
                unset glogs
                return
            } elseif { $::ForceFieldToolKit::GenDihScan::psf eq "" |..."
    invoked from within
".fftk_gui.hlf.nb.genDihScan.generate.load invoke "
    invoked from within
".fftk_gui.hlf.nb.genDihScan.generate.load instate {pressed !disabled} { .fftk_gui.hlf.nb.genDihScan.generate.load state !pressed; .fftk_gui.hlf.nb.gen..."
    (command bound to event)
Am I missing something? Any suggestions would be really helpful.

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