Gromacs
2025.0-dev-20241009-5c23d5f
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#include <gromacs/nbnxm/pairlistparams.h>
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. | |
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. | |