Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations
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Simplifying approximations are necessary to estimate forces in molecular dynamics, and here, in this short note, instead of using a uniform correction on all forces to conserve the linear momentum, one applies a mass-weighted correction, which can be thought of as constraining the center of mass, therefore conservative forces. The proof of this result works via introducing a corrected potential energy function.
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Cites work
- A fast algorithm for particle simulations
- Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
- scientific article; zbMATH DE number 41859 (Why is no real title available?)
- Monitoring energy drift with shadow Hamiltonians
- Multilevel matrix multiplication and fast solution of integral equations
Cited in
(6)- Simulation algorithm that conserves energy and momentum for molecular dynamics of systems driven by switching potentials
- A novel energy conversion based method for velocity correction in molecular dynamics simulations
- Energy-momentum conserving integration schemes for molecular dynamics
- Removal of spurious self-interactions in particle-mesh methods
- scientific article; zbMATH DE number 5837245 (Why is no real title available?)
- Modified force decomposition algorithms for calculating three-body interactions via molecular dynamics
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