VMD-L Mailing List

From: Jan Saam (jan.saam_at_charite.de)
Date: Thu Aug 31 2006 - 04:02:13 CDT

This might be a bug in Paratool.
Another problem could be that I tested Paratool only with Gaussian03
logfiles. A different format in G98 could cause problems.
Did you generate the Gaussian setup file using paratool?
Can you send me your Gaussian logfile? Then I could try to fix the problem.

Regards,
Jan

---------------------------
Jan Saam
Institute of Biochemistry
Charite Berlin
Monbijoustr. 2
10117 Berlin
Germany

+49 30 450-528-446
saam_at_charite.de

> Hi all, i'm using paratool from vmd 1.8.5 but i cant make it works.
> When import the single point calculation i get this error
>
> can't read "energy(S)": no such element in array
> can't read "energy(S)": no such element in array
> while executing
> "expr {$energy(S)*$T}"
> (procedure "read_thermal_energy" line 278)
> invoked from within
> "read_thermal_energy $file"
> (procedure "load_gaussian_log" line 46)
> invoked from within
> "load_gaussian_log $file"
> ("log" arm line 1)
> invoked from within
> "switch $type {
> int { read_intcoords $file; }
> zmt { set molid [read_zmtfile $file] }
> com { set molid [read_gaussian_input $file] }
> ..."
> (procedure "::QMtool::load_file" line 6)
> 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""
> (menu invoke)
>
> If someone knows how to repair the problem please tell me.
> pd: i'm using gaussian98 to run the calculations.
> --
> saludos desde el fin del mundo
>