VMD-L Mailing List

From: Bennion, Brian (Bennion1_at_llnl.gov)
Date: Tue Jun 21 2011 - 12:04:46 CDT

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