VMD-L Mailing List

From: daniel aguayo (bioquimico_at_gmail.com)
Date: Wed Aug 30 2006 - 18:35:36 CDT

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