MONTE_CARLO_SIMULATION


Function

Monte_Carlo_Simulation contains a procedure for performing a Monte Carlo simulation. This module cannot at present handle fixed atoms or quantum atoms.

Full details about the use of the different versions of this module can be found in chapter 11 of the book A Practical Introduction to the Simulation of Molecular Systems.


Dependencies

Module Variables
CONSTANTS PV_TO_KJ_MOLE, R, TO_DEGREES, TO_RADIANS
DEFINITIONS DP
IO_UNITS OUTPUT
RANDOM_NUMBERS RANDOM
STATUS ERROR
ATOMS ATMCRD, ATMMAS, NATOMS, NATOMSQM, NFIXED
DCD_IO Many public items in the module.
MONTE_CARLO_ENERGY MONTE_CARLO_ENERGY_FULL, MONTE_CARLO_ENERGY_ONE
SEQUENCE RESIND, NRESID
SYMMETRY BOXL, BOX_TYPE, QBOX
TRANSFORMATION CENTER


Public Variables

None.

Public Procedures

There is a single public subroutine in this module.

SubroutinePurpose
MONTE_CARLO Perform a Monte Carlo calculation.


MONTE_CARLO

Argument Type Intent Optional Default Purpose
NBLOCK Integer In No N/A The number of configuration blocks to generate.
NCONF Integer In No N/A The number of configurations per block.
ADJUST_FREQUENCY Integer In Yes 1000 The frequency at which to adjust the move sizes.
SAVE_FREQUENCY Integer In Yes 0 The frequency at which to save configurations on a trajectory file.
VOLUME_FREQUENCY Integer In Yes 500 The volume move frequency.
ACCEPTANCE Real In Yes 0.4 The acceptance ratio.
ROTATION Real In Yes 15.0 The maximum residue rotation in degrees.
TRANSLATION Real In Yes 0.15 The maximum residue translation in Å.
VOLUME_MOVE Real In Yes 400.0 The maximum volume change in Å3.
PRESSURE Real In Yes 1.0 The pressure in atmospheres.
TEMPERATURE Real In Yes 300.0 The temperature in K.
FILE Character ( Len = * ) In Yes None The name of the trajectory file.


Error Meaning
The Monte Carlo module cannot handle fixed or quantum atoms. Fixed or quantum atoms have been defined.
A cubic periodic box has not been defined. No periodic box has been defined or it is of the wrong type.
The FILE argument is missing. A trajectory file name was not given and yet SAVE_FREQUENCY was non-zero.
Box length/volume error. There has been a problem converting from a volume to box lengths (this should not happen).




Stability

Stable.



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