VMD-L Mailing List
From: hongphuc nguyen (phucnguyen20072_at_gmail.com)
Date: Tue Jun 21 2011 - 03:14:15 CDT
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- Reply: Bennion, Brian: "RE: can not import Hessian/charge from single point calculation"
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Dear All,
I am using Paratool to generate parameter file for phosphotyrosine molecule.
However, I can not import Hessian/charge from single point calculation due
to the error as follows. Could you please help me get rid of this error?
invalid bareword "Charges"
in expression "Charges-1";
should be "$Charges" or "{Charges}" or "Charges(...)" or ...
invalid bareword "Charges"
in expression "Charges-1";
should be "$Charges" or "{Charges}" or "Charges(...)" or ...
(parsing expression "Charges-1")
invoked from within
"expr [lindex $line 0]-1"
(procedure "read_gaussian_espcharges" line 30)
invoked from within
"read_gaussian_espcharges $fid"
(procedure "read_gaussian_log" line 320)
invoked from within
"read_gaussian_log $file $molid"
(procedure "load_gaussian_log" line 17)
invoked from within
"load_gaussian_log $file"
(procedure "::QMtool::load_file" line 10)
invoked from within
"::QMtool::load_file $file [string range [file extension $file] 1 end]"
(procedure "load_molecule" line 14)
invoked from within
"load_molecule SIP $file"
(procedure "::Paratool::opendialog" line 131)
invoked from within
"::Paratool::opendialog loadsip "[file rootname
${::Paratool::molnamebase}]_sp""
invoked from within
".paratool.#paratool#menu.#paratool#menu#hessian invoke active"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke active]"
(procedure "tk::MenuInvoke" line 50)
invoked from within
"tk::MenuInvoke .paratool.#paratool#menu.#paratool#menu#hessian 1"
(command bound to event)
Thank you very much
I am looking forward to hearing from you soon
Best wishes,
Nguyen Ngoc Hong Phuc
Email: phucnguyen20072_at_gmail.com
Mobile phone: +84 984620799
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- Reply: Bennion, Brian: "RE: can not import Hessian/charge from single point calculation"
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