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cl_nbparam_params Struct Reference

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


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

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

Public Attributes

int eeltype
 type of electrostatics, takes values from eelType
int vdwtype
 type of VdW impl., takes values from evdwType
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 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.
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

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