Description

The options for the kernel.

Public Attributes
bool	useGpu = false
	Whether to use a GPU, currently GPUs are not supported.

int	numThreads = 1
	The number of OpenMP threads to use.

Nbnxm::KernelSetup	kernelSetup
	The kernel setup.

InteractionModifiers	vdwModifier = InteractionModifiers::PotShift
	The modifier for the VdW interactions.

LJCombinationRule	ljCombinationRule = LJCombinationRule::None
	The LJ combination rule.

bool	useLJPme = false
	Whether we are using PME for LJ.

real	ewaldRTolLJ = 1e-4
	Ewald relative tolerance for LJ.

LongRangeVdW	ljPmeCombinationRule = LongRangeVdW::Geom
	LJ combination rule for the LJ PME mesh part.

real	pairlistCutoff = 0.9
	The pairlist and interaction cut-off.

real	ewaldRTol = 1e-6
	The Coulomb Ewald coefficient.

CoulombKernelType	coulombType = CoulombKernelType::Ewald
	The Coulomb interaction function.

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

Public Attributes