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.
Module | Variables |
---|---|
DEFINITIONS | DP |
IO_UNITS | OUTPUT |
STATUS | ERROR |
None.
There is a single public subroutine in this module that the user is likely to need to use.
Subroutine | Purpose |
---|---|
DYNAMICS_OPTIONS | Set some basic options for a molecular dynamics simulation. |
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. |
Stable.