Gromacs
2018.3
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Computes energies and forces for long-ranged interactions using the Ewald decomposition. Includes plain Ewald, PME, P3M for Coulomb, PME for Lennard-Jones, load-balancing for PME, and supporting code.
Files | |
file | ewald-utils.h |
Declares utility functions related to Ewald. | |
file | ewald.h |
This file contains function declarations necessary for computing energies and forces for the plain-Ewald long-ranged part, and the correction for overall system charge for all Ewald-family methods. | |
file | long-range-correction.h |
This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ). | |
file | pme-gpu-types.h |
Defines the GPU-agnostic PME GPU data structures (the host-side PME GPU data, and the GPU function parameters). | |
file | pme-load-balancing.h |
This file contains function declarations necessary for managing automatic load balance of PME calculations (Coulomb and LJ). | |
file | pme.h |
This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ). | |