Gromacs  2024.2
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pme_setup_t Struct Reference


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

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