VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Sun Apr 28 2013 - 11:47:16 CDT

AC,

The LOG file that you are missing is generated by Gaussian during the calculation, not by ffTK. ffTK will write the input files required by Gaussian, but you will have to actually run the Gaussian calculation yourself. This is noted in the screencasts where it says "Run the geometry optimization where Gaussian is available".

Regards,
Christopher Mayne

On Apr 28, 2013, at 10:54 AM, aravind chandrasekaran wrote:

> Hi,
> I am trying to learn to use the ffTK plug-in and I am following the video tutorial in the site. I reached till Step -3 where one needs to load the pdb file, set gaussian output file name, set gaussian settings and then write gaussian input file. Later, one has to upload the gaussian log file. I am not able to locate the gaussian log file in my system. Pl help.
> Also I would like to know if Gaussian software package needs to be installed before hand as there is no mention about it in the tutorial.
> Cheers,
> AC.