Monte_Carlo_Energy contains procedures for calculating the potential energy of a system in a Monte Carlo calculation. This module cannot at present handle fixed atoms or quantum mechanical 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 | ELECT_CONST |
DEFINITIONS | DP |
IO_UNITS | OUTPUT |
STATUS | ERROR |
ATOMS | ATMCRD, ATMMAS |
MM_TERMS | ATMCHG, ATMEPS, ATMSIG |
SEQUENCE | RESIND, NRESID |
SYMMETRY | BOXL |
TRANSFORMATION | CENTER |
None.
There are two public functions and a single public subroutine in this module.
Function | Type | Purpose |
---|---|---|
MONTE_CARLO_ENERGY_FULL | Real | Calculate the full potential energy of the system. |
MONTE_CARLO_ENERGY_ONE | Real | Calculate the interaction energy of one molecule with the rest of the system. |
Subroutine | Purpose |
---|---|
MONTE_CARLO_ENERGY_OPTIONS | Set the options for the energy calculation. |
This function has no arguments.
Error | Meaning |
---|---|
The cutoff is too large for the box size. | The minimum image convention is not satisfied. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
CHOSEN | Integer | In | No | The number of the residue for whom the calculation is to be done. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
CUTOFF | Real | In | Yes | The non-bonding interaction cutoff. |
DIELECTRIC | Real | In | Yes | The dielectric constant. |
SMOOTH | Real | In | Yes | The width of the non-bonding interaction residue-residue smoothing distance. |
Logical | In | Yes | A print flag. |
Stable.