BALL::PCMCavFreeEnergyProcessor::Default Struct Reference

#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>

List of all members.

Static Public Attributes
static const int	VERBOSITY
static const float	SOLVENT_NUMBER_DENSITY
static const float	ABSOLUTE_TEMPERATURE
static const float	PROBE_RADIUS

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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.

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Member Data Documentation

const float BALL::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 BALL::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 BALL::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;

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

Default verbosity level.

See also:

Option::VERBOSITY