gmx::PairlistParams Struct Reference

#include <gromacs/nbnxm/pairlistparams.h>

Description

The setup for generating and pruning the nbnxn pair list.

Without dynamic pruning rlistOuter=rlistInner.

Public Member Functions
	PairlistParams (NbnxmKernelType kernelType, std::optional< PairlistType > gpuPairlistType, bool haveFep, real rlist, bool haveMultipleDomains)
	Constructor producing a struct with dynamic pruning disabled.

Public Attributes
PairlistType	pairlistType
	The type of cluster-pair list.
bool	haveFep_
	Tells whether we have perturbed interactions.
bool	haveNonbondedFEGpu_
	Tells whether we have nonbonded free energy interactions on GPU.
real	rlistOuter
	Cut-off of the larger, outer pair-list.
real	rlistInner
	Cut-off of the smaller, inner pair-list.
bool	haveMultipleDomains_
	True when using DD with multiple domains.
bool	useDynamicPruning
	Are we using dynamic pair-list pruning.
int	mtsFactor
	The interval in steps for computing non-bonded interactions, =1 without MTS.
int	nstlistPrune
	Pair-list dynamic pruning interval.
int	numRollingPruningParts
	The number parts to divide the pair-list into for rolling pruning, a value of 1 gives no rolling pruning.
int	lifetime
	Lifetime in steps of the pair-list.

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The documentation for this struct was generated from the following files:

• src/gromacs/nbnxm/pairlistparams.h
• src/gromacs/nbnxm/pairlistparams.cpp