VMD-L Mailing List

From: Lakshmikanth Srinivasamurthy (kanth.civil_at_gmail.com)
Date: Sun Feb 19 2017 - 03:13:35 CST

Hello everyone,
I have been using VMD 1.9.3. Now Im trying to build a small molecule using
VMD fft kit, But I always encounter error in the charge optimization step.
Please help me. I have also attached the with this mail.
Please help me to solve this issue.
Thanks and regards
LK

Error message:

missing operand at _@_
in expression "1.16*( - - _@_)"
missing operand at _@_
in expression "1.16*( - - _@_)"
    (parsing expression "1.16*( - - )")
    invoked from within
"expr $scale*($Entot - $Enbase - $Enwat)"
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 178)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::coptRunOpt" line 55)
    invoked from within
"::ForceFieldToolKit::gui::coptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt instate {pressed !disabled} {
.fftk_gui.hlf.nb.chargeopt.runOpt state !pressed;
.fftk_gui.hlf.nb.chargeopt.runOpt in..."
    (command bound to event)