VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Mon Feb 20 2017 - 14:23:09 CST

LK,

I don’t have enough information to know where the error is coming from. My guess is that there is something amiss with your single-point energy log files for either the compound or the water, i.e., *-sp-HF.log, *-sp-MP2.log, wat-sp-HF.log. Check the end of those files to make sure that the Gaussian calculation terminated normally.

Regards,
Christopher Mayne

> On Feb 19, 2017, at 3:13 AM, Lakshmikanth Srinivasamurthy <kanth.civil_at_gmail.com> wrote:
>
> 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)
>