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Reactive molecular dynamics: numerical methods and algorithmic techniques. (English) Zbl 1387.65128

MSC:
65P10 Numerical methods for Hamiltonian systems including symplectic integrators
65F08 Preconditioners for iterative methods
65F10 Iterative numerical methods for linear systems
65F50 Computational methods for sparse matrices
70F10 \(n\)-body problems
81V55 Molecular physics
Software:
Gromacs; LAMMPS; sPuReMD
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