jeudi 27 avril 2017

How to simulate many electron ion interaction in a system in c++

I am trying to develop a md code of multiple electron ion interaction. What will be the steps to evolve with time the position and velocity of both the electron and ions after each time step and force calculation. Most important how will my code know whether ith and jth particles are electron or ions or same type of particle. That means to to incorporate the different type of particle identity in code.

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