BALL::MicroCanonicalMD Class Reference
[Molecular Dynamics Simulation]

Microcanonical MD: A class for doing molecular dynamics simulations according to the principle of a microcanonical ensemble (NVE), i.e., the total energy of the system is kept constant. More...

#include <microCanonicalMD.h>

Inheritance diagram for BALL::MicroCanonicalMD:

[legend]

List of all members.

Classes
struct	AuxFactors
	A local auxiliary class. More...
Public Member Functions
Constructors and Destructors.
	MicroCanonicalMD ()
	The default constructor with no arguments.
	MicroCanonicalMD (ForceField &myforcefield)
	This constructor expects a force field.
	MicroCanonicalMD (ForceField &myforcefield, SnapShotManager *ssm)
	This constructor expects a force field and a snapshot-manager.
	MicroCanonicalMD (ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions)
	This constructor wants a force field, a snapshot manager and new options.
	MicroCanonicalMD (const MicroCanonicalMD &rhs)
	Copy constructor.
virtual	~MicroCanonicalMD ()
	The destructor.
Assignment
MicroCanonicalMD &	operator= (const MicroCanonicalMD &rhs)
	Assignment operator.
Setup methods.
virtual bool	setup (ForceField &myforcefield, SnapShotManager *ssm)
	This method does general setup things.
virtual bool	setup (ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions)
	This method does general setup things.
virtual bool	specificSetup ()
	This method is meant for additional preparations apart from those done in setup.
Accessors
virtual void	setTimeStep (double step)
	Choose a new time step.
virtual bool	simulateIterations (Size number, bool restart=false)
	This method does the actual simulation stuff.
Protected Member Functions
void	calculateFactors ()
Protected Attributes
vector< AuxFactors >	mass_factor_

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Detailed Description

Microcanonical MD: A class for doing molecular dynamics simulations according to the principle of a microcanonical ensemble (NVE), i.e., the total energy of the system is kept constant.

Numerical integration for new atom positions is done via the Velocity Verlet method.

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Constructor & Destructor Documentation

BALL::MicroCanonicalMD::MicroCanonicalMD

(

ForceField &

myforcefield

)

This constructor expects a force field.

The force field's options are used and no snapshots are taken.

BALL::MicroCanonicalMD::MicroCanonicalMD	(	ForceField &	myforcefield,
		SnapShotManager *	ssm
	)

This constructor expects a force field and a snapshot-manager.

The force field's options are used.

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Member Function Documentation

virtual bool BALL::MicroCanonicalMD::simulateIterations	(	Size	number,
		bool	restart = false
	)			[virtual]

This method does the actual simulation stuff.

It runs for the indicated number of iterations. restart = true means that the counting of iterations is continued from the previous run.

Reimplemented from BALL::MolecularDynamics.