interaction_const_t::VanDerWaalsSettings Struct Reference

#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

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

• src/gromacs/mdtypes/interaction_const.h