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 MicroCanonicalMD:

List of all members.

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

MicroCanonicalMD::MicroCanonicalMD (  ForceField &  myforcefield  )

This constructor expects a force field. The force field's options are used and no snapshots are taken.

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 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 MolecularDynamics.