VMD-L Mailing List
From: Bennion, Brian (Bennion1_at_llnl.gov)
Date: Wed Jun 22 2011 - 12:55:36 CDT
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It may be that the log files for G09 are different in format from those of G03.
Perhaps Jan Saam the developer of paratools could comment?
Brian Bennion
-----Original Message-----
From: hongphuc nguyen [mailto:phucnguyen20072_at_gmail.com]
Sent: Tuesday, June 21, 2011 10:32 PM
To: Bennion, Brian
Subject: Re: vmd-l: can not import Hessian/charge from single point calculation
Dear Brian,
I use Gaussian version 9
2011/6/22 Bennion, Brian <Bennion1_at_llnl.gov>
Which program and version of that program did you use to generate the single point calculation?
Brian
-----Original Message-----
From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of hongphuc nguyen
Sent: Tuesday, June 21, 2011 1:14 AM
To: vmd-l_at_ks.uiuc.edu
Subject: vmd-l: can not import Hessian/charge from single point calculation
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
-- Thank you very much I am looking forward to hearing from you Best wishes, Nguyen Ngoc Hong Phuc Email: phucnguyen20072_at_gmail.com Mobile phone: +84 984620799
- Next message: Sangita Kachhap: "APBS installation problem"
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- Maybe in reply to: Bennion, Brian: "RE: can not import Hessian/charge from single point calculation"
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