The DL_MONTE : Monte Carlo Simulation Package

J. Purton
CSE Department, CCLRC Daresbury Laboratory

DL_MONTE is a Monte Carlo simulation package developed by John Purton for CCP5. It supports DL_POLY style input and a limited set of DL_POLY potential model. It is written in FORTRAN 95 and supports DL_POLY style input and output and is able to use DL_POLY's java based Graphical User Interface (GUI). The current alpha vesrion and is only capable of serial execution.

At present DL_MONTE is capable of Metropolis sampling only! Force fields available are:

	Ewald sum.
	Two-body (vdw and bonded).
	Three-body (bonded and non-bonded).
	Tersoff.
	Metals (Sutton/Chen, EAM and Gupta).

The available ensembles are:

	NVT.
	NPT.
	Grand Canonical.
	Semi Grand Canonical.
	Transmutation.

The program is still developing rapidly and future releases will include the Gibbs ensemble, bias moves and a degree of parallel processing.

DL_MONTE will be supplied to individuals under an academic licence, which is free of cost to academic scientists pursuing scientific research of a non-commercial nature. Registration details and download instructions will be provided shortly. Commercial organisations interested in acquiring the package should approach Dr. John Purton at Daresbury Laboratory in the first instance. Daresbury Laboratory is the sole centre for distribution of the package.

Please see the webpage Registering for the DL_MONTE Package for instructions.