BALL::PCMCavFreeEnergyProcessor::Default Struct Reference

#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>

Static Public Attributes
static const int	VERBOSITY
static const float	SOLVENT_NUMBER_DENSITY
static const float	ABSOLUTE_TEMPERATURE
static const float	PROBE_RADIUS

Detailed Description

Default values for cavitation free energy calculations. These values represent the default settings for the calculations of the cavitation free energy.

Definition at line 81 of file PCMCavFreeEnergyProcessor.h.

Member Data Documentation

const float BALL::PCMCavFreeEnergyProcessor::Default::ABSOLUTE_TEMPERATURE

static

Default temperature. We use a standard temperature of 298 K (25 degrees Celsius).

See also

Option::ABSOLUTE_TEMPERATURE

Definition at line 99 of file PCMCavFreeEnergyProcessor.h.

const float BALL::PCMCavFreeEnergyProcessor::Default::PROBE_RADIUS

static

Default probe radius. This probe radius is the one suggested by PCM et al. in their paper (1.385 $ A $).

See also

Option::PROBE_RADIUS

Definition at line 106 of file PCMCavFreeEnergyProcessor.h.

const float BALL::PCMCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY

static

Default number density. This default value is the number density of water at 300 K and standard pressure (3.33253e-2 $ A^{-3}$).

See also

Option::SOLVENT_NUMBER_DENSITY;

Definition at line 93 of file PCMCavFreeEnergyProcessor.h.

const int BALL::PCMCavFreeEnergyProcessor::Default::VERBOSITY

static

Default verbosity level.

See also

Option::VERBOSITY

Definition at line 86 of file PCMCavFreeEnergyProcessor.h.