[gmx-users] Iron(III)Hydroxide complexing with Enterobactin (quantum chemistry calculations?)

Jonathan Saboury jsabou1 at gmail.com
Sun Oct 13 06:43:43 CEST 2013

Hello everybody,

I am sorry to do this, but I only have knowledge in ochem (haven't taken
pchem yet) so reading  "Car-Parrinello Molecular Dynamics" and searching it
on wikipedia yields no data that I  understand.

So what I'll do to save everyone time is to share what I want to do and ask
if this software can do it, and if not, do you know of any software that
can do this?

My goal is to simulate Iron(III)Hydroxide in a box of water (perhaps
physiological conditions/ions) with Enterobactin, to see if it will form an
iron complex.

Perhaps this is more for a quantum chemistry program? Any that you would
suggest to use?

Thank you for your time.

-Jonathan Saboury

More information about the gromacs.org_gmx-users mailing list