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

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
Gromacs; LAMMPS; sPuReMD
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