DYNAMICS_UTILITIES


Function

Dynamics_Utilities contains data and procedures concerned with molecular dynamics simulations.

The basic ideas of molecular dynamics simulations are described in chapters 8 and 10 of the book A Practical Introduction to the Simulation of Molecular Systems. The basic concepts of using the DYNAMO library for dynamics calculations remain the same as described there although there has been a slight rearrangement of the dynamics modules since the book was completed.

Dependencies

Module Variables
DEFINITIONS DP
IO_UNITS OUTPUT
STATUS ERROR


Public Variables

None.

Public Procedures

There is a single public subroutine in this module that the user is likely to need to use.

SubroutinePurpose
DYNAMICS_OPTIONS Set some basic options for a molecular dynamics simulation.


DYNAMICS_OPTIONS

Argument Type Intent Optional Purpose
TIME_STEP Real In No The dynamics time step.
STEPS Integer In No The number of dynamics steps.
PRINT_FREQUENCY Integer In No The print frequency.
SAVE_FREQUENCY Integer In Yes The save frequency for trajectory writing.
COORDINATE_FILE Character ( Len = * ) In Yes The coordinate trajectory name.
VELOCITY_FILE Character ( Len = * ) In Yes The velocity trajectory name.


Error Meaning
Missing coordinate or velocity trajectory file name. The argument SAVE_FREQUENCY was specified but no trajectory names were given.




Stability

Stable.



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