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Interactions between lists of particles
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Description

Handles computing energies and forces for listed interactions.

Located here is the code for

Author
Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

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  gpubonded.h
 This file contains declarations of high-level functions used by mdrun to compute energies and forces for listed interactions.
 
file  gpubonded_impl.cpp
 Implements GPU bonded lists for non-GPU builds.
 
file  gpubonded_impl.h
 Declares GPU implementation class for CUDA bonded interactions.
 
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_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  utilities.h
 This file declares inline utility functionality.