ForceFields::UFF::vdWContrib Class Reference

the van der Waals term for the Universal Force Field More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::UFF::vdWContrib:

List of all members.

Public Member Functions
	vdWContrib ()
	vdWContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, const AtomicParams *at1Params, const AtomicParams *at2Params, double threshMultiplier=2.0)
	Constructor.
double	getEnergy (double *pos) const
	returns our contribution to the energy of a position
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position

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Detailed Description

the van der Waals term for the Universal Force Field

The Distance Threshold For the sake of efficiency, each vdwContrib maintains a threshold distance. When the distance between the two atoms exceeds this threshold, the vdwContrib makes no contribution to either the energy or the gradient.

The threshold is set to a multiple of the vdW distance's preferred length. This multiplier can be supplied to the constructor.

Definition at line 26 of file Nonbonded.h.

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Constructor & Destructor Documentation

ForceFields::UFF::vdWContrib::vdWContrib

(

)

[inline]

Definition at line 28 of file Nonbonded.h.

ForceFields::UFF::vdWContrib::vdWContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		const AtomicParams *	at1Params,
		const AtomicParams *	at2Params,
		double	threshMultiplier = 2.0
	)

Constructor.

Parameters:

	owner	pointer to the owning ForceField
	idx1	index of end1 in the ForceField's positions
	idx2	index of end2 in the ForceField's positions
	at1Params	pointer to the parameters for end1
	at2Params	pointer to the parameters for end2
	threshMultiplier	(optional) multiplier for the threshold calculation. See class documentation for details.

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Member Function Documentation

double ForceFields::UFF::vdWContrib::getEnergy

(

double *

pos

)

const [virtual]

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::UFF::vdWContrib::getGrad	(	double *	pos,
		double *	grad
	)			const [virtual]

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

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

• Nonbonded.h

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