BALL  1.4.1
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Private Attributes
BALL::CharmmImproperTorsion Class Reference

#include <BALL/MOLMEC/CHARMM/charmmImproperTorsion.h>

Inheritance diagram for BALL::CharmmImproperTorsion:
BALL::ForceFieldComponent

List of all members.

Public Member Functions

Constructors and Destructors
 CharmmImproperTorsion ()
 CharmmImproperTorsion (ForceField &force_field)
 CharmmImproperTorsion (const CharmmImproperTorsion &charmm_stretch)
virtual ~CharmmImproperTorsion ()
Setup Methods
virtual bool setup () throw (Exception::TooManyErrors)
Accessors
virtual double updateEnergy ()
virtual void updateForces ()

Private Attributes

vector
< QuadraticImproperTorsion::Data
impropers_
QuadraticImproperTorsion improper_parameters_
ResidueTorsions improper_atoms_

Detailed Description

Charmm improper torsion component. The CHARMM force field employs a harmonic out-of-plane potential for improper torsions. An imporper torsion is defined for four atoms A , B , C , and D where A is the central atom B , C , and D are bound to.

The out-of-plane-angle phi is defined as the angle between the planes defined by ABC and BCD . The improper torsion energy $E_{imp}$ is then defined as $ E_{imp} = k ( - )^2 $ where $k$ and $$ are constants read from the parameter section and depend on the atom types of A , B , C , and D .

Definition at line 45 of file charmmImproperTorsion.h.


Constructor & Destructor Documentation

Default constructor.

Constructor.

Copy constructor

Destructor.


Member Function Documentation

Setup method.

Reimplemented from BALL::ForceFieldComponent.

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::CharmmImproperTorsion::updateForces ( ) [virtual]

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.


Member Data Documentation

Definition at line 112 of file charmmImproperTorsion.h.

Definition at line 110 of file charmmImproperTorsion.h.

Definition at line 108 of file charmmImproperTorsion.h.

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