DL_MONTE2

DL MONTE is a parallel Monte Carlo simulation package originally developed at Daresbury Laboratory by Dr John Purton under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC’s Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5). Since 2015 a research grant (EP/M011291/1) obtained from the EPSRC’s Software for the Future programme by Profs. Nigel Wilding (Physics, University of Bath), Steve Parker (Chemistry, University of Bath) and John Purton (Daresbury Laboratory) has funded the further developement of DL MONTE 2. 

The purpose of the DL MONTE 2 package is to provide a Monte Carlo simulation software that is inexpensive, accessible and sufficiently generalised to be used in broad academic research. That is, registered users have direct access to the source code for inspection and modification. In the spirit of the enterprise, contributions in the form of working code are welcome, provided the code is compatible with DL MONTE 2 in regard to its interfaces and programming style and it is adequately documented.

One of the objectives of DL MONTE 2 is also to provide an alternative (Monte Carlo) methodology for users of DL POLY. Therefore, experience of using DL POLY would be advantageous for the user, as the DL MONTE 2 I/O interface and overall workflow is very similar, albeit not identical, to that of DL POLY. For example, the input to both programs is arranged via three compulsory input files: CONFIG, CONTROL and FIELD. DL MONTE 2 also uses the same internal units as DL POLY. 

Latest Release

version 2.03 uploaded 12th Feb 2017

Obtaining DL_MONTE2


DL_MONTE can be obtained free of charge from CCPForge. You will be required to register for a CCPForge id (if you do not already have one) and then request to join the DL_MONTE2 project. One of the administrators will then accept your request. Make sure you request to join DL_MONTE2! Note we will only use the information stored to send out the occasional email about DL_MONTE2 (e.g. new releases).

Access DLMONTE project

Functionality

Statistical Ensembles


Canonical - NVT
Isobaric-isothermal - NPT
Grand Canonical - µVT
Semi-Grand Canonical
Gibbs

Force Fields


Electrostatics - direct & Ewald summation
Two-body - bonded and non-bonded
Three-body - bonded and non-bonded
Four-body - bonded only (dihedrals)
Tersoff
Metals - Sutton/Chen, Gupta and EAM
 

Free energy difference (FED) methods

Umbrella sampling – harmonic or tabulated bias
Expanded/extended ensemble – iterative bias optimisation
Wang-Landau scheme – on-the-fly bias optimisation
Lattice/Phase-switch Monte Carlo – FED between two phases

Scenarios beyond conventional MC simulation

FED along volume in NpT ensemble
FED along the centre-of-mass separation for two atomic groups
FED in a range of temperatures or inverse temperatures (β)
Parallel replica-exchange in a range of temperatures (no FED) 


 

 

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