BALL::UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor::Default Struct Reference

Default values for cavitation free energy calculations. More...

#include <uhligCavFreeEnergyProcessor.h>

List of all members.

Static Public Attributes
static const int	VERBOSITY
	Default verbosity level.
static const float	PROBE_RADIUS
	Default probe radius.
static const float	SURFACE_TENSION
	Default surface tension.
static const float	CONSTANT
	Default additive constant.

---

Detailed Description

Default values for cavitation free energy calculations.

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

---

Member Data Documentation

const float BALL::UhligCavFreeEnergyProcessor::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

const float BALL::UhligCavFreeEnergyProcessor::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

const float BALL::UhligCavFreeEnergyProcessor::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

const int BALL::UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor::Default::VERBOSITY [static]

Default verbosity level.

See also:

Option::VERBOSITY