пятница, 4 января 2008 г.

How to simulate Molecular dynamics

I have a possibility to simulate Molecular dynamics (MD). I want to find someone who need it. I propose to simulate ab initio quantum mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW).