MONTE_CARLO_ENERGY


Function

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.


Dependencies

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


Public Variables

None.

Public Procedures

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.


SubroutinePurpose
MONTE_CARLO_ENERGY_OPTIONS Set the options for the energy calculation.


MONTE_CARLO_ENERGY_FULL

This function has no arguments.


Error Meaning
The cutoff is too large for the box size. The minimum image convention is not satisfied.




MONTE_CARLO_ENERGY_ONE

Argument Type Intent Optional Purpose
CHOSEN Integer In No The number of the residue for whom the calculation is to be done.




MONTE_CARLO_ENERGY_OPTIONS

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.
PRINT Logical In Yes A print flag.




Stability

Stable.



Back to the DYNAMO Home-Page.