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UhligCavFreeEnergyProcessor::Default Struct Reference

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

#include <uhligCavFreeEnergyProcessor.h>

List of all members.

Static Public Attributes

const int VERBOSITY
 Default verbosity level.
const float PROBE_RADIUS
 Default probe radius.
const float SURFACE_TENSION
 Default surface tension.
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 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 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 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 UhligCavFreeEnergyProcessor::Default::VERBOSITY [static]
 

Default verbosity level.

See also:
Option::VERBOSITY