Solvation methods

Classes
class	BALL::ClaverieParameter
class	BALL::ElectrostaticPotentialCalculator
class	BALL::Pair6_12InteractionEnergyProcessor
class	BALL::Pair6_12RDFIntegrator
class	BALL::PairExpInteractionEnergyProcessor
class	BALL::PairExpRDFIntegrator
class	BALL::PCMCavFreeEnergyProcessor
class	BALL::PierottiCavFreeEnergyProcessor
class	BALL::FDPB
class	BALL::ReissCavFreeEnergyProcessor
class	BALL::SolventAtomDescriptor
class	BALL::SolventDescriptor
class	BALL::SolventParameter
class	BALL::UhligCavFreeEnergyProcessor

Functions
BALL_EXPORT TRegularData3D < char > *	BALL::calculateSESGrid (const Vector3 &lower, const Vector3 &upper, float spacing, const System &system, float probe_radius)
BALL_EXPORT TRegularData3D < char > *	BALL::calculateSASGrid (const Vector3 &lower, const Vector3 &upper, float spacing, const System &system, float probe_radius)
BALL_EXPORT double	BALL::calculateOoiEnergy (AtomContainer &atoms)

Detailed Description

This chapter contains all relevant information on the use of BALL solvation methods.

Function Documentation

BALL_EXPORT double BALL::calculateOoiEnergy

(

AtomContainer &

atoms

)

Calculate the solvation energy after Ooi et al. This function computes the solvation energy using the empirical surface model proposed by Ooi et al.(T. Ooi, M. Oobatake, G. Nemethy, H. A. Scheraga: Accessible surface areas as a measure off the thermodynamic parameters of hydration of peptides, Proc. Natl. Acad. Sci. USA, Vol. 84 (1987), pp. 3086-3090).

The method is parameterized for proteins only. Calling the function with different structures probably yields results of arbitrary meaninglessness.

The energy is returned in units of kJ/mol. Unparametrized atoms are simply ignored, which might lead to unreasonable values.

Files:

types and parameters are taken from data/solvation/Ooi.ini

BALL_EXPORT TRegularData3D<char>* BALL::calculateSASGrid	(	const Vector3 &	lower,
		const Vector3 &	upper,
		float	spacing,
		const System &	system,
		float	probe_radius
	)

calculateSASGrid

BALL_EXPORT TRegularData3D<char>* BALL::calculateSESGrid	(	const Vector3 &	lower,
		const Vector3 &	upper,
		float	spacing,
		const System &	system,
		float	probe_radius
	)

calculateSESGrid