#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>

Static Public Attributes
static const int	VERBOSITY

static const float	PROBE_RADIUS

static const float	SURFACE_TENSION

static const float	CONSTANT

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 82 of file uhligCavFreeEnergyProcessor.h.

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const float BALL::UhligCavFreeEnergyProcessor::Default::CONSTANT

static

Default additive constant. This additive constant was also found by fitting aginst experimental data Default::SURFACE_TENSION . In contrast to Simonson/Br{"u}nger it is not zero but $0.921 \mathrm{kcal}\cdot\mathrm{mol}^{-1} = 3.855 \mathrm{kJ}\cdot\mathrm{mol}^{-1}$ .

See also: Option::CONSTANT

Definition at line 116 of file uhligCavFreeEnergyProcessor.h.

const float BALL::UhligCavFreeEnergyProcessor::Default::PROBE_RADIUS

static

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

See also: Option::PROBE_RADIUS

Definition at line 94 of file uhligCavFreeEnergyProcessor.h.

const float BALL::UhligCavFreeEnergyProcessor::Default::SURFACE_TENSION

static

Default surface tension. This is a surface tension obtained by fitting calculated solvation free energies of several small solutes against experimantel data. The value ( $5.41 \mathrm{cal}\cdot\mathrm{mol}^{-1}\cdot A^{-2} = 22.635 \mathrm{J}\cdot\mathrm{mol}^{-1}\cdot A^{-2}$ ) slightly differs from the value suggested by Simonson/Br{"u}nger in their paper ( $6 \mathrm{cal}\cdot\mathrm{mol}^{-1}\cdot A^{-2} = 25.1 \mathrm{J}\cdot\mathrm{mol}^{-1}\cdot A^{-2}$ ).

See also: Option::SURFACE_TENSION

Definition at line 106 of file uhligCavFreeEnergyProcessor.h.

const int BALL::UhligCavFreeEnergyProcessor::Default::VERBOSITY

static

Default verbosity level.

See also: Option::VERBOSITY

Definition at line 87 of file uhligCavFreeEnergyProcessor.h.

Static Public Attributes

Detailed Description

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