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BALL::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.

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
The documentation for this struct was generated from the following file:
 
 
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