Accelerated Molecular Dynamics for Complex Physical Systems

IRT. Independent Research Teams

Accelerated Molecular Dynamics for Complex Physical Systems

by Jack Angell (V), Asher Matthias (V), Laura Liu (IV), Hansen Zhang (IV), Dr. Chu

Molecular dynamics (MD) simulation is a versatile technique for analyzing physical systems. However, runtime for MD simulations increases dramatically when the analyzed systems become more complex. This also makes running MD simulations using supercomputing facilities cost-prohibitive. Thus this research seeks to develop an accelerated MD scheme on personal computers through the use of graphics processing units (GPU). The accelerated MD scheme will also be employed for analyzing various complex physical systems such as crystal lattices and quantum mechanical objects.

Figure 1: Crystal Lattice