VMD-L Mailing List

From: RABIUL ISLAM (rblam65_at_gmail.com)
Date: Fri Sep 07 2018 - 12:42:29 CDT

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.generate.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> 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.generate.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