VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Wed Oct 21 2020 - 17:41:23 CDT

Thanks Lokendra for sharing your files with me. I realized that the problem arises because when you modified the input file, you also deleted “Geom=PrintInputOrient”. This forces Gaussian to print the original coordinates to the log, which is what FFTK looks for.

Best,
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