RE: Gaussian Dihedral Scan Log files visualization.

From: Vermaas, Joshua (
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.


On 2018-11-03 20:54:56-06:00 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
            } 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.

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:20:19 CST