#include <gromacs/mdtypes/interaction_const.h>

Description

Settings and parameters for Van der Waals functional forms.

Public Attributes
VanDerWaalsType	type = VanDerWaalsType::Cut
	The type of Van der Waals interaction.

InteractionModifiers	modifier = InteractionModifiers::None
	The potential modifier.

double	repulsionPower = 12
	The exponent for the repulsive part of the Van der Waals potential.

real	cutoff = 1
	Cutoff distance.

real	switchDistance = 0
	Switch distance for potential and force switch.

struct shift_consts_t	dispersionShift = { 0, 0, 0 }
	Parameters for force shifted dispersion interactions.

struct shift_consts_t	repulsionShift = { 0, 0, 0 }
	Parameters for force shifted repulsion interactions.

struct switch_consts_t	switchConstants = { 0, 0, 0 }
	Parameters for potential switching.

real	ewaldCoeff = 0
	Ewald splitting coefficient.

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

real	ewaldShift = 0
	ewaldShift is added to the correction potential

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

Public Attributes