md_fast, an Octave code which carries out a molecular dynamics simulation. It is a version of MD that has been revised to take advantage of vectorization.
The computation involves following the paths of particles which exert a distance-dependent force on each other. The particles are not constrained by any walls; if particles meet, they simply pass through each other.
The problem is treated as a coupled set of differential equations. The system of differential equation is discretized by choosing a discrete time step. Given the position and velocity of each particle at one time step, the algorithm estimates these values at the next time step.To compute the next position of each particle requires the evaluation of the right hand side of its corresponding differential equation. Since each of these calculations is independent, there is a potential speedup if the program can take advantage of parallel computing.
md_fast ( nd, np, step_num )where
The computer code and data files described and made available on this web page are distributed under the MIT license
md_fast is available in a MATLAB version and an Octave version.
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