From: Sebastian Stolzenberg (s.stolzenberg_at_gmail.com)
Date: Fri Sep 25 2009 - 21:53:27 CDT

Dear All (Dear Jan),

I would like to parametrize a single aspartate molecule - just to check,
if I get the correct charges as expected from the force field.

Setting up the internal coordinates via "Edit->Edit Internal
Coordinates->Autogenerate Internal coordinates", I get stuck with the
error message:

invalid command name "::QMtool::bondlist"
invalid command name "::QMtool::bondlist"
    while executing
"::QMtool::bondlist $molidbase $seltext"
    (procedure "modredundant_zmat" line 6)
    invoked from within
"modredundant_zmat"
    (procedure "::Paratool::autogenerate_zmat" line 15)
    invoked from within
"::Paratool::autogenerate_zmat"
    invoked from within
".paratool_intcoor.frame3.gen.auto invoke"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke]"
    (procedure "tk::ButtonUp" line 22)
    invoked from within
"tk::ButtonUp .paratool_intcoor.frame3.gen.auto
"
    (command bound to event)

I am using VMD 1.8.6 with paratool 1.3 and qmtool 1.1.

For a different molecule, I do not get this error message. I am more
than happy to share input files, so let me know if you need them.

Cheers,
Sebastian