Description

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:

Public Attributes