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