Gromacs
2024.4
|
Parameters and settings for one PP-PME setup.
Public Attributes | |
real | rcut_coulomb |
Coulomb cut-off. | |
real | rlistOuter |
cut-off for the outer pair-list | |
real | rlistInner |
cut-off for the inner pair-list | |
real | spacing |
(largest) PME grid spacing | |
ivec | grid |
the PME grid dimensions | |
real | grid_efficiency |
ineffiency factor for non-uniform grids <= 1 | |
real | ewaldcoeff_q |
Electrostatic Ewald coefficient. | |
real | ewaldcoeff_lj |
LJ Ewald coefficient, only for the call to send_switchgrid. | |
struct gmx_pme_t * | pmedata |
the data structure used in the PME code | |
int | count |
number of times this setup has been timed | |
double | cycles |
the fastest time for this setup in cycles | |