Gromacs
2024.4
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#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 | |
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. | |
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 | |