VMD-L Mailing List

From: Pawel Kedzierski (pawel.kedzierski_at_pwr.edu.pl)
Date: Wed Oct 14 2020 - 06:46:50 CDT

W dniu 13.10.2020 o 22:04, Lokendra Poudel pisze:
> 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:" }

Both verions should be accounted for; some Gaussian logs have one
header, some another. IIRC it may depend on input option NOSYMM and the
coorinate input format (cartesion or Z-Matrix).

Greetings,

Pawel

> 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