Hello all,
I am using OpenBabel for a research project and one of my goals is to
examine some minimization routines. To this effect I'd like to modify the
source of OpenBabel to save all structures it comes up with in a geometry
minimization, IE, if I do a minimization with conjugate gradients that
converges in 10 steps, how can I make it save the structure of each of
those 10 steps? I am looking at the source and I am a little lost with
where to begin, I have been digging in the forcefield files but I am not
sure it's the right place to start. Can anyone give me any advice?
Thanks so much!
Regards,
Raj Mirpuri
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