Gromacs  2019-beta2
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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 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  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.