Abstract:Molecular dynamics (MD) simulations involve computations of forces between atoms and the total energy of the chemical systems. The scientific community is dependent on high-end servers for such computations that are generally sequential and highly power hungry, thereby restricting these computations in reaching experimentally relevant large systems. This work explores the concept of parallelization of the code and accelerating them by exploring the usage of high level synthesis (HLS) based Field Programmable G… Show more
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