BALL::UhligCavFreeEnergyProcessor::Default Struct Reference

#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>

List of all members.

Static Public Attributes
static const int	VERBOSITY
static const float	PROBE_RADIUS
static const float	SURFACE_TENSION
static const float	CONSTANT

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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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Member Data Documentation

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 .

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 () slightly differs from the value suggested by Simonson/Br{"u}nger in their paper ().

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.