cu_nbparam Struct Reference

#include <gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h>

Description

Parameters required for the CUDA nonbonded calculations.

Public Attributes
int	eeltype
	type of electrostatics, takes values from eelCu
int	vdwtype
	type of VdW impl., takes values from evdwCu
float	epsfac
	charge multiplication factor
float	c_rf
	Reaction-field/plain cutoff electrostatics const. More...
float	two_k_rf
	Reaction-field electrostatics constant.
float	ewald_beta
	Ewald/PME parameter.
float	sh_ewald
	Ewald/PME correction term substracted 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.
bool	useDynamicPruning
	True if we use dynamic pair-list pruning.
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 *	nbfp
	nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements
cudaTextureObject_t	nbfp_texobj
	texture object bound to nbfp
float *	nbfp_comb
	nonbonded parameter table per atom type, 2*ntype elements
cudaTextureObject_t	nbfp_comb_texobj
	texture object bound to nbfp_texobj
float	coulomb_tab_scale
	table scale/spacing
float *	coulomb_tab
	pointer to the table in the device memory
cudaTextureObject_t	coulomb_tab_texobj
	texture object bound to coulomb_tab

Member Data Documentation

float cu_nbparam::c_rf

Reaction-field/plain cutoff electrostatics const.

---

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

• src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h