PCMCavFreeEnergyProcessor::Default Struct Reference

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

#include <PCMCavFreeEnergyProcessor.h>

List of all members.

Static Public Attributes

const int VERBOSITY

Default verbosity level.

const float SOLVENT_NUMBER_DENSITY

Default number density.

const float ABSOLUTE_TEMPERATURE

Default temperature.

const float PROBE_RADIUS

Default probe radius.

Detailed Description

Default values for cavitation free energy calculations.

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

const float PCMCavFreeEnergyProcessor::Default::ABSOLUTE_TEMPERATURE [static]

Default temperature.
We use a standard temperature of 298 K (25 degrees Celsius).
See also:
Option::ABSOLUTE_TEMPERATURE

const float PCMCavFreeEnergyProcessor::Default::PROBE_RADIUS [static]

Default probe radius.
This probe radius is the one suggested by PCM et al. in their paper (1.385 $ A $).
See also:
Option::PROBE_RADIUS

const float PCMCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY [static]

Default number density.
This default value is the number density of water at 300 K and standard pressure (3.33253e-2 $ A^{-3}$).
See also:
Option::SOLVENT_NUMBER_DENSITY;