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SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations

Computer Physics Communications · 2012 · Vol. 184(2) · pp. 374–380

Scott Le Grand(Amazon (United States))Andreas W. Götz(San Diego Supercomputer Center)Ross C. Walker✉(San Diego Supercomputer Center)

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Protein Structure and Dynamics Parallel Computing and Optimization Techniques Enzyme Structure and FunctionDouble-precision floating-point formatCUDAComputer scienceMolecular dynamicsAccelerationFloating pointComputational scienceGraphicsRange (aeronautics)Single-precision floating-point format

Funding

National Science Foundation
Nvidia
Amazon Web Services

Citations

1,112

FWCI

15.44

field-weighted impact

References

27

Percentile

99%

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Citations per year

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References

Comparison of simple potential functions for simulating liquid water

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Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

Journal of Chemical Theory and Computation · 2012 · 2,099 citations

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

The Journal of Physical Chemistry B · 1998 · 14,418 citations

Molecular dynamics with coupling to an external bath

The Journal of Chemical Physics · 1984 · 30,535 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

Journal of the American Chemical Society · 1990 · 3,632 citations

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

The Journal of Chemical Physics · 1993 · 30,035 citations

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

Journal of Chemical Theory and Computation · 2009 · 945 citations

Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models

Journal of Computational Chemistry · 1992 · 7,449 citations

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