DYNAMICS_LANGEVIN_VERLET


Function

Dynamics_Langevin_Verlet contains a procedure for performing Langevin molecular dynamics simulations.

This module is a new one that is not described in the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS AMU_TO_KG, KBOLTZ, MS_TO_APS
DEFINITIONS DP
IO_UNITS OUTPUT
RANDOM_NUMBERS RANDOM_GAUSS
STATUS ERROR
ATOMS ATMCRD, ATMFIX, ATMMAS, NATOMS, NFREE
DYNAMICS_UTILITIES Most of the public items in the module.
VELOCITY ATMVEL, EKE, TEMPERATURE, VELOCITY_TEMPERATURE


Public Variables

None.

Public Procedures

There is a single public subroutine in this module.

SubroutinePurpose
LANGEVIN_VERLET_DYNAMICS Perform a molecular dynamics simulation using a Langevin velocity Verlet algorithm.


LANGEVIN_VERLET_DYNAMICS

Argument Type Intent Optional Purpose
TBATH Real In No The Langevin bath temperature in Kelvin.
GAMMA Real In No The collision frequency in ps-1.


Error Meaning
Invalid TBATH for Langevin dynamics. TBATH has a value of zero or less.
Invalid GAMMA for Langevin dynamics. GAMMA has a value of zero or less.
No velocities exist. No velocities have been assigned.



Stability

The option of having different collision frequencies for different atoms may be added. Otherwise, stable.



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