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Journal of Chemical Theory and Computation· 2013Q1

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

Romelia Salomón–Ferrer, Andreas W. Götz, Duncan Poole, Scott Le Grand et al.

Short summary

A new implementation allows explicit solvent molecular dynamics simulations to run entirely on GPUs using the AMBER package, achieving statistically indistinguishable results from CPU versions but with significantly higher performance.

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Field: Atomic and Molecular Physics, and Optics

Atomic and Molecular Physics, and OpticsPhysics and Astronomy