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PairlistParams Struct Reference

#include <gromacs/nbnxm/pairlistparams.h>


The setup for generating and pruning the nbnxn pair list.

Without dynamic pruning rlistOuter=rlistInner.

Public Member Functions

 PairlistParams (Nbnxm::KernelType kernelType, 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.
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.

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