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NBParamGpu Struct Reference

#include <gromacs/nbnxm/gpu_types_common.h>

Description

Parameters required for the GPU nonbonded calculations.

Public Attributes

enum Nbnxm::ElecType elecType
 type of electrostatics
 
enum Nbnxm::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.
 
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.
 
DeviceBuffer< Float2nbfp {}
 nonbonded parameter table with 6*C6/12*C12 pairs per atom type-pair, ntype^2 elements
 
DeviceTexture nbfp_texobj
 texture object bound to nbfp
 
DeviceBuffer< Float2nbfp_comb {}
 nonbonded parameter table per atom type, ntype elements
 
DeviceTexture nbfp_comb_texobj
 texture object bound to nbfp_comb
 
float coulomb_tab_scale
 table scale/spacing
 
DeviceBuffer< float > coulomb_tab {}
 pointer to the table in the device memory
 
DeviceTexture coulomb_tab_texobj
 texture object bound to coulomb_tab
 

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