VMD-L Mailing List

From: Bennion, Brian (Bennion1_at_llnl.gov)
Date: Wed Jun 22 2011 - 12:55:36 CDT

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