From: Him Bandhu Upadhyay (him.upadhyay_at_my.ndsu.edu)
Date: Fri Oct 19 2012 - 08:48:47 CDT

Hello Chris,
I have used the log files not the gau files for QM target data input. attached is the pdb/psf/scan log files.

Thank you

________________________________
Him Upadhyay

________________________________
From: Mayne, Christopher G [cmayne2_at_illinois.edu]
Sent: Friday, October 19, 2012 7:34 AM
To: Him Bandhu Upadhyay
Cc: vmd-l
Subject: Re: vmd-l: Application Error message during dihedral optimization using FFTK

Him,

This looks like a parsing error when ffTK is loading the dihedral scans into VMD. Make sure that you are using the Gaussian LOG file (not the GAU file) as your QM target data input. If this is not the problem, email me the PSF/PDB of your molecules and one of the dihedral scan LOG files and I will take a look. There is a chance that Gaussian has different output syntax depending on what version you run with.

Chris

On Oct 18, 2012, at 9:53 PM, Him Bandhu Upadhyay wrote:

hi everyone,
I have got an application error message during dihedral optimization using FFTK plugin in VMD. I will be very thankful if anyone help me in this matter. Here is the error log message:
----------------------------------------------------------------------------
missing operator at _@_
in expression "2/6-31_@_g(d)\PY - 1"
missing operator at _@_
in expression "2/6-31_@_g(d)\PY - 1"
    (parsing expression "2/6-31g(d)\PY - 1")
    invoked from within
"expr $ind - 1"
    ("foreach" body line 2)
    invoked from within
"foreach ind [split [string range $scanDihDef 2 [expr [string length $scanDihDef] - 2]] ","] {
                       lappend scanDihInds [expr $ind - ..."
    ("Initial Parameters" arm line 10)
    invoked from within
"switch -regexp $inline {
                {Initial Parameters} {
                    # keep reading until finding the dihedral being scanned
          ..."
    (procedure "::ForceFieldToolKit::DihOpt::parseGlog" line 56)
    invoked from within
"::ForceFieldToolKit::DihOpt::parseGlog $GlogFiles"
    (procedure "::ForceFieldToolKit::DihOpt::optimize" line 66)
    invoked from within
"::ForceFieldToolKit::DihOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::doptRunOpt" line 62)
    invoked from within
"::ForceFieldToolKit::gui::doptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.dihopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.dihopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.dihopt.runOpt state !pressed; .fftk_gui.hlf.nb.dihopt.runOpt invoke } "
    (command bound to event)
--------------------------------------------------------------------------

Regards

________________________________
Him Upadhyay