Gromacs
2018.8
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#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 | |
float cl_nbparam::c_rf |
Reaction-field/plain cutoff electrostatics const.