VMD-L Mailing List

From: Paweł Kędzierski (pawel.kedzierski_at_pwr.wroc.pl)
Date: Thu Mar 28 2013 - 06:26:15 CDT

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