BALL::UhligCavFreeEnergyProcessor::Default

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

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

Default verbosity level.

See also:
Option::VERBOSITY