#include <BALL/SOLVATION/poissonBoltzmann.h>

Static Public Attributes
static const int	VERBOSITY

static const bool	PRINT_TIMING

static const float	SPACING

static const float	BORDER

static const float	IONIC_STRENGTH

static const float	TEMPERATURE

static const float	PROBE_RADIUS

static const float	ION_RADIUS

static const String	BOUNDARY

static const String	CHARGE_DISTRIBUTION

static const String	DIELECTRIC_SMOOTHING

static const float	SOLVENT_DC

static const float	SOLUTE_DC

static const float	RMS_CRITERION

static const float	MAX_CRITERION

static const Index	MAX_ITERATIONS

static const Index	CHECK_AFTER_ITERATIONS

Detailed Description

Default values for FDPB options. These values are used by FDPB::setup methods if no options have been set.

Definition at line 501 of file poissonBoltzmann.h.

Member Data Documentation

const float BALL::FDPB::Default::BORDER

static

Default distance between outmost atom and border. Default is 4.0 Angstrom.

See Also: Option::border

Definition at line 525 of file poissonBoltzmann.h.

const String BALL::FDPB::Default::BOUNDARY

static

Default boundary condition. Default is Boundary::DIPOLE

See Also: Option::BOUNDARY; Boundary

Definition at line 558 of file poissonBoltzmann.h.

const String BALL::FDPB::Default::CHARGE_DISTRIBUTION

static

Default charge distribution method. Default is ChargeDistribution::uniform

See Also: Option::charge_distribution; ChargeDistribution

Definition at line 565 of file poissonBoltzmann.h.

const Index BALL::FDPB::Default::CHECK_AFTER_ITERATIONS

static

Default for the number of iterations between two checks for convergence. Default is 10

See Also: Option::CHECK_AFTER_ITERATIONS

Definition at line 613 of file poissonBoltzmann.h.

const String BALL::FDPB::Default::DIELECTRIC_SMOOTHING

static

Default method for dielectric smoothing. Default is DielectricSmoothing::HARMONIC

See Also: Option::DIELECTRIC_SMOOTHING; DielectricSmoothing

Definition at line 572 of file poissonBoltzmann.h.

const float BALL::FDPB::Default::ION_RADIUS

static

Default ionic exclusion radius. Default is 2.0 Angstrom

See Also: Option::ION_RADIUS

Definition at line 551 of file poissonBoltzmann.h.

const float BALL::FDPB::Default::IONIC_STRENGTH

static

Default ionic strength of the solvent. Default is 0.0 mol/l

See Also: Option::IONIC_STRENGTH

Definition at line 531 of file poissonBoltzmann.h.

const float BALL::FDPB::Default::MAX_CRITERION

static

Default convergence criterion for maximum change in potential. Default is 1E-4

See Also: Option::MAX_CRITERION; Option::RMS_CRITERION; Default::RMS_CRITERION

Definition at line 600 of file poissonBoltzmann.h.

const Index BALL::FDPB::Default::MAX_ITERATIONS

static

Default for maximum number of iterations. Default is 500. This value is inappropriate for very large grids.

See Also: Option::MAX_ITERATIONS

Definition at line 607 of file poissonBoltzmann.h.

const bool BALL::FDPB::Default::PRINT_TIMING

static

Default timing verbosity. false - don't tell anything

See Also: Option::print_timing

Definition at line 513 of file poissonBoltzmann.h.

const float BALL::FDPB::Default::PROBE_RADIUS

static

Default probe radius. The probe radius used for the creation of the solvent excluded surface of the solute. It should be the solvent radius. Default is 1.5 Angstrom for water.