From: Paweł Kędzierski (
Date: Thu Mar 28 2013 - 09:25:50 CDT

Dear Christopher,
Thank you for prompt answer.

W dniu 28.03.2013 14:03, Mayne, Christopher G pisze:
> Updates of geometry (PDB file) and charge (PSF file) are done directly in their respective tabs. The "Update Parameter File with Optimized Parameters" is only used when updating bonds, angles, and dihedrals, after optimization. Note that the "Optimization LOG File" required there is the log file written by ffTK, which contains a portion at the end denoted by "FINAL PARAMETERS" tag, NOT a Gaussian log file.
Ooops, I missed this detail, sorry.
In the mean time I have progressed a bit but now I am getting errors
parsing Gaussian log files from QMtool.
I know that Gaussian people are often playing tricks with their log
files as I have my own script parsers which break from one version to
another. And I already found one such bug (patch attached) but now I
have problems with hessian parser which seem more involved.
Could you advice which version of Gaussian is recommended/best tested
with FFTK and the plugins it depends on? I have some choice at our
computing center and I would like first make myself familiar with fftk
rather than chasing parsing bugs without good understanding of tcl.

> I strongly suggest viewing the screencasts available on the documentation page:
I did. I just need to get thorough the tricky details. BTW, you did an
excellent piece of work.

> Christopher Mayne
> On Mar 28, 2013, at 6:26 AM, Paweł Kędzierski wrote:
>> Dear all,
>> I have just started playing with FFTK, and want to make sure that I get it correctly.
>> As a simple test case I started with H2S molecule and got successfully through most of BuildPar tab; that is, I have assigned LJ parameters and saved optimized geometry as PDB. I checked that the numbers and coords are correct in par and pdb files.
>> So far, it means that basic parsing of gausian log file works.
>> Now I got to the "Update Parameter File with Optimized Parameters" part.
>> When I load the "Optimization LOG File:" and then click the "Write Updated Parameter File" button, the par file is updated (checked by modification time" but the equlibrium parameters (b0 and Theta0) are saved as zeros.
>> Is this expected behaviour? Or may it be that the plugin is incompatible with gaussian 2003 (g03) which I use?
>> Thank you in advance,
>> Pawel