MolecularDynamics::Option Struct Reference

Local classes for option names and default option values for all MD(sub)classes. More...

#include <molecularDynamics.h>

List of all members.

Static Public Attributes
const char *	MAXIMAL_NUMBER_OF_ITERATIONS
	The maximal number of iterations to be carried out.
const char *	MAXIMAL_SIMULATION_TIME
	The maximal simulation time in ps(equivalent to MAXIMAL_NUMBER_OF_ITERATIONS.
const char *	NUMBER_OF_ITERATION
	The current number of iteration.
const char *	ENERGY_OUTPUT_FREQUENCY
	After how many iterations shall energy information be saved.
const char *	SNAPSHOT_FREQUENCY
	After how many iterations shall a snapshot of the system be taken.
const char *	TIME_STEP
	The time step in picoseconds.
const char *	REFERENCE_TEMPERATURE
	The reference temperature in Kelvin.
const char *	BATH_RELAXATION_TIME
	The parameter for heat bath coupling in picoseconds.
const char *	CURRENT_TIME
	The current time of the simulation in picoseconds.

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Detailed Description

Local classes for option names and default option values for all MD(sub)classes.

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Member Data Documentation

const char* MolecularDynamics::Option::BATH_RELAXATION_TIME [static]

The parameter for heat bath coupling in picoseconds. It should be greater than 0.1 ps.