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. Thank you for your time. -Jonathan Saboury -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131012/456d263f/attachment.html
