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cl_nbparam Struct Reference

#include <gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_types.h>


Parameters required for the OpenCL nonbonded calculations.

Public Attributes

int eeltype
 type of electrostatics, takes values from eelOcl
int vdwtype
 type of VdW impl., takes values from evdwOcl
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.
cl_mem nbfp_climg2d
 nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements
cl_mem nbfp_comb_climg2d
 nonbonded parameter table per atom type, 2*ntype elements
float coulomb_tab_scale
 table scale/spacing
cl_mem coulomb_tab_climg2d
 pointer to the table in the device memory

Member Data Documentation

float cl_nbparam::c_rf

Reaction-field/plain cutoff electrostatics const.

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