VMD-L Mailing List

From: Will Bricker (wpb1_at_cec.wustl.edu)
Date: Sat Mar 13 2010 - 16:19:08 CST

Hi All,

I am trying to parameterize a peridinin molecule to later run MD
simulations. Using paratool, I created a gaussian log file of the molecule's
optimized geometry. However, when I try to load this file into the base .pdb
file, it sends me the following error message:

can't use non-numeric string as operand of "-"
can't use non-numeric string as operand of "-"
    while executing
"expr {[lindex $line 0]-1}"
    (procedure "read_gaussian_mulliken" line 37)
    invoked from within
"read_gaussian_mulliken $fid"
    (procedure "read_gaussian_cartesians" line 30)
    invoked from within
"read_gaussian_cartesians $fid $tmppdb all"
    (procedure "read_gaussian_log" line 243)
    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 OPT $file"
    (procedure "::Paratool::opendialog" line 128)
    invoked from within
"::Paratool::opendialog loadoptgeom "[file rootname
${::Paratool::molnamebase}]_opt""
    invoked from within
".paratool.#paratool#menu.#paratool#menu#file 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#file 1"
    (command bound to event)

I have tried this multiple times without any luck. Can anyone decipher this
error message and point me in the right direction?

Thanks,

Will Bricker