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Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques.
Hasan Metin Aktulga
Sagar Pandit
Adri C. T. van Duin
Ananth Grama
Published in:
SIAM J. Sci. Comput. (2012)
Keyphrases
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numerical methods
molecular dynamics
differential equations
scientific data
molecular dynamics simulations
partial differential equations
high performance computing
finite element method
level set method
protein folding
numerical solution
fluid flow
data management
numerical simulations
data generation