Gromacs
2024.4
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Handles computing energies and forces for listed interactions.
Located here is the code for
Files | |
file | bonded.cpp |
This file defines low-level functions necessary for computing energies and forces for listed interactions. | |
file | bonded.h |
This file contains declarations necessary for low-level functions for computing energies and forces for bonded interactions. | |
file | disre.h |
Declares functions for handling distance restraints. | |
file | listed_forces.cpp |
This file defines high-level functions for mdrun to compute energies and forces for listed interactions. | |
file | listed_forces.h |
This file contains declarations of high-level functions used by mdrun to compute energies and forces for listed interactions. | |
file | listed_forces_gpu.h |
This file contains declarations of high-level functions used by mdrun to compute energies and forces for listed interactions. | |
file | listed_forces_gpu_impl.cpp |
Implements GPU bonded lists for non-GPU builds. | |
file | listed_forces_gpu_impl.h |
Declares GPU implementation class for GPU bonded interactions. | |
file | listed_forces_gpu_impl_gpu.cpp |
Implements helper functions for GPU listed forces (bonded) | |
file | listed_forces_gpu_internal_sycl.cpp |
Implements SYCL bonded functionality. | |
file | listed_internal.cpp |
This file defines functions needed internally by the module. | |
file | listed_internal.h |
This file contains declarations for functions needed internally by the module. | |
file | manage_threading.cpp |
This file defines functions for managing threading of listed interactions. | |
file | manage_threading.h |
Declares functions for managing threading of listed forces. | |
file | orires.h |
Declares functions for handling orientation restraints. | |
file | pairs.cpp |
This file defines functions for "pair" interactions (i.e. listed non-bonded interactions, e.g. 1-4 interactions) | |
file | pairs.h |
This file declares functions for "pair" interactions (i.e. listed non-bonded interactions, e.g. 1-4 interactions) | |
file | position_restraints.cpp |
This file defines low-level functions necessary for computing energies and forces for position restraints. | |
file | position_restraints.h |
This file contains declarations necessary for low-level functions for computing energies and forces for position restraints. | |
file | restcbt.cpp |
This file contains function definitions necessary for computations of forces due to restricted angle, restricted dihedral and combined bending-torsion potentials. | |
file | restcbt.h |
This file contains function declarations necessary for computations of forces due to restricted angle, restricted dihedral and combined bending-torsion potentials. | |
file | bonded.cpp |
Implements test of bonded force routines. | |
file | pairs.cpp |
Implements test of 1-4 interactions. | |
file | position_restraints.cpp |
Implements position restraint tests. | |
file | utilities.h |
This file declares inline utility functionality. | |