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.
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 |
None.
There is a single public subroutine in this module.
Subroutine | Purpose |
---|---|
MONTE_CARLO | Perform a Monte Carlo calculation. |
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). |
Stable.