BALL::MolecularDynamics::Option Struct Reference

#include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>

List of all members.

Static Public Attributes
static const char *	MAXIMAL_NUMBER_OF_ITERATIONS
static const char *	MAXIMAL_SIMULATION_TIME
static const char *	NUMBER_OF_ITERATION
static const char *	ENERGY_OUTPUT_FREQUENCY
static const char *	SNAPSHOT_FREQUENCY
static const char *	TIME_STEP
static const char *	REFERENCE_TEMPERATURE
static const char *	BATH_RELAXATION_TIME
static const char *	CURRENT_TIME

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Detailed Description

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

Definition at line 49 of file molecularDynamics.h.

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Member Data Documentation

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

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

Definition at line 84 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::CURRENT_TIME [static]

The current time of the simulation in picoseconds

Definition at line 88 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::ENERGY_OUTPUT_FREQUENCY [static]

After how many iterations shall energy information be saved

Definition at line 67 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::MAXIMAL_NUMBER_OF_ITERATIONS [static]

The maximal number of iterations to be carried out

Definition at line 54 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::MAXIMAL_SIMULATION_TIME [static]

The maximal simulation time in ps(equivalent to MAXIMAL_NUMBER_OF_ITERATIONS

Definition at line 59 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::NUMBER_OF_ITERATION [static]

The current number of iteration

Definition at line 63 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::REFERENCE_TEMPERATURE [static]

The reference temperature in Kelvin

Definition at line 79 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::SNAPSHOT_FREQUENCY [static]

After how many iterations shall a snapshot of the system be taken

Definition at line 71 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::TIME_STEP [static]

The time step in picoseconds

Definition at line 75 of file molecularDynamics.h.