gmx::cl_nbparam_params Struct Reference

#include <gromacs/nbnxm/opencl/nbnxm_ocl_types.h>

Description

Data structure shared between the OpenCL device code and OpenCL host code.

Must not contain OpenCL objects (buffers) TODO: review, improve

Public Attributes
enum ElecType	elecType
	type of electrostatics
enum VdwType	vdwType
	type of VdW impl.
float	epsfac
	charge multiplication factor
float	c_rf
	Reaction-field/plain cutoff electrostatics const.
float	two_k_rf
	Reaction-field electrostatics constant.
float	ewald_beta
	Ewald/PME parameter.
float	sh_ewald
	Ewald/PME correction term subtracted from the direct-space potential.
float	sh_lj_ewald
	LJ-Ewald/PME correction term added to the correction potential.
float	ewaldcoeff_lj
	LJ-Ewald/PME coefficient.
float	rcoulomb_sq
	Coulomb cut-off squared.
float	rvdw_sq
	VdW cut-off squared.
float	rvdw_switch
	VdW switched cut-off.
float	rlistOuter_sq
	Full, outer pair-list cut-off squared.
float	rlistInner_sq
	Inner, dynamic pruned pair-list cut-off squared.
shift_consts_t	dispersion_shift
	VdW shift dispersion constants.
shift_consts_t	repulsion_shift
	VdW shift repulsion constants.
switch_consts_t	vdw_switch
	VdW switch constants.
float	coulomb_tab_scale
	table scale/spacing

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

• src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h