Interactions between lists of particles

Collaboration diagram for Interactions between lists of particles:

Description

Handles computing energies and forces for listed interactions.

Located here is the code for

• computing energies and forces for interactions between a small number of particles, e.g bonds, position restraints and listed non-bonded interactions (e.g. 1-4).
• high-level functions used by mdrun for computing a set of such quantities
• managing thread-wise decomposition, thread-local buffer output, and reduction of output data across threads.

Author

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

Berk Hess hess@.nosp@m.kth..nosp@m.se

Files
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	listed_forces.h
	This file contains declarations of high-level functions used by mdrun to compute energies and forces for listed interactions.
file	orires.h
	Declares functions for handling orientation restraints.
file	pairs.h
	This file declares functions for "pair" interactions (i.e. listed non-bonded interactions, e.g. 1-4 interactions)
file	position_restraints.h
	This file contains declarations necessary for low-level functions for computing energies and forces for position restraints.