VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Tue Oct 13 2020 - 18:03:50 CDT

Can you send me your Gaussian log file off-list? We frequently encounter slight changes in the way Gaussian reports results between versions that require fixes.

Thanks!
JC

> On Oct 13, 2020, at 4:04 PM, Lokendra Poudel <poudel_2039_at_tamu.edu> wrote:
>
> Hi John,
>
> I just found a bug at
> /usr/local/lib/vmd/plugins/noarch/tcl/fftk1.3/fftk_QMGaussian.tcl line 79
> and 121 { $inLine eq "Input orientation:" } . This should be { $inLine eq
> "Standard orientation:" } according to gaussian log file. After changing
> "Input orientation" to "Standard orientation" my gaussian log file reading
> fully by ffTK. please check it.
>
> Best
> Lokendra Poudel, PhD
>
> On Tue, Oct 13, 2020 at 2:25 PM John Stone <johns_at_ks.uiuc.edu> wrote:
>
>> Hi,
>> I've just posted a newer VMD 1.9.4a47 build of VMD for Linux last night