Molecular Simulation

[raintrek]

Hey all, I'm looking for some suggestions on topics concerning Molecular Simulation which I can research. I've been tasked with giving a talk and writing a report on one specific topic of this field but I'm unsure what to specialise in. Any and all advise and suggestions would be appreciated!

 

[olgranpappy]

you could give a report on quantum chemistry codes for calculating the electronic structure of molecules. E.g., ABINIT, with which you can calculate stuff like the equilibrium bond lengths in molecules. see:

http://www.abinit.org/