Gromacs
2026.0-dev-20241106-9ba7f4d
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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. | |
NbnxmKernelSetup | 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. | |
EnergyHandling | energyHandling = EnergyHandling::NoEnergies |
How to handle energy computations. | |