VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Fri Sep 07 2018 - 13:32:40 CDT

Super simple question: did you load a psf file? That is what the error message is asking for.

-Josh

On 2018-09-07 12:31:43-06:00 owner-vmd-l_at_ks.uiuc.edu wrote:

Hi all,
I am parameterizing an acrylic acid molecule using the VMD fftk plugin. During dihedral optimization "scan torsions" window, when I load the gaussian log files, the following error is produced.

 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.ge<https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Ffftk_gui.hlf.nb.genDihScan.ge&data=02%7C01%7CJoshua.Vermaas%40nrel.gov%7C1db91901be174a61b3d808d614f027f4%7Ca0f29d7e28cd4f5484427885aee7c080%7C0%7C0%7C636719419031565244&sdata=mXi6dRG21Ab2%2ByF7pwTIpmneYdPLPkFOcc9Z84jfijI%3D&reserved=0>nerate.load state !pressed; .fftk_gui.hlf.nb.gen..."
    (command bound to event)
I have followed all the procedures correctly for didhedral optimization and is unable to guess what might have been wrong. Kindly help.

Thanking You

On Fri, Sep 7, 2018 at 3:00 PM, RABIUL ISLAM <rblam65_at_gmail.com<mailto:rblam65_at_gmail.com>> wrote:
Hi all,
I am parameterizing an acrylic acid molecule using the VMD fftk plugin. During dihedral optimization "scan torsions" window, when I load the gaussian log files, the following error is produced.

 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.ge<https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Ffftk_gui.hlf.nb.genDihScan.ge&data=02%7C01%7CJoshua.Vermaas%40nrel.gov%7C1db91901be174a61b3d808d614f027f4%7Ca0f29d7e28cd4f5484427885aee7c080%7C0%7C0%7C636719419031575249&sdata=mxlQ7XXWR6Tj6CjU3iDe6uFTbaA%2BOhN2%2BtAbA8yHnqY%3D&reserved=0>nerate.load state !pressed; .fftk_gui.hlf.nb.gen..."
    (command bound to event)
I have followed all the procedures correctly for didhedral optimization and is unable to guess what might have been wrong. Kindly help.

Thanking You
Rabiul Islam 

--
Thanks and Regards
Md Rabiul Islam
Junior Research Fellow
Prof. T Pradeep's Group
DST Unit of Nanoscience
Dept. of Chemistry
IIT Madras, Chennai-36
Ph:  9444629520