VMD-L Mailing List
From: Him Bandhu Upadhyay (him.upadhyay_at_my.ndsu.edu)
Date: Thu Oct 18 2012 - 21:53:45 CDT
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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
- Next message: Mayne, Christopher G: "Re: Application Error message during dihedral optimization using FFTK"
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- Reply: Mayne, Christopher G: "Re: Application Error message during dihedral optimization using FFTK"
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