Control and Prediction of the Organic Solid State
DMACRYS & DMAREL
- Descriptions of DMACRYS and DMAREL
- Generation of Crystal Energy Landscapes
- References
- How to obtain the software packages
- System requirements (Owners list of approved equipment)
- Training and support
DMACRYS & DMAREL - Energy minimisation packages to simulate rigid molecules with multipoles
These packages model crystals of rigid molecules, allowing lattice energy minimisation and the calculation of second derivative properties. They are designed to use anisotropic atom-atom model intermolecular potentials, particularly distributed multipole electrostatic models. The programs require the input of crystal structures, either experimental or separately generated by a computational search program, and the distributed multipoles generated from an ab initio package.
DMACRYS is the current version or the program, currently being used and supported at UCL with further developments by Dr M Leslie, Prof S L Price, and Dr M Habgood. DMACRYS is capable of working with large input cells and state-of-the-art anisotropic model intermolecular potentials, thanks to enhancements by Dr P G Karamertazanis, Mr G W A Welch and Dr M Habgood.
DMACRYS was based on DMAREL, which was written by Dr M Leslie (Computational Chemistry Group, (CCG) at STFC's Daresbury Laboratory) in conjunction with UCL, 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). Dr D J Willock and Dr G M Day worked under the supervision of Prof S L Price (UCL) and Dr M Leslie (STFC), funded by EPSRC and UCL respectively, producing significant sections of the code to supplement those written by Dr M Leslie. DMAREL is available as a legacy code, but is no longer supported, and new users are strongly recommended to use DMACRYS.
Generation of Crystal Energy Landscapes
In addition to NEIGHCRYS and DMACRYS, you will need the following programmes to generate crystal energy landscapes:
- A programme to generate trial crystal structures. We use
- MOLPAK
- CrystalPredictor
- A programme to generate the isolated molecular structure and its charge density. We use
- GAUSSIAN
- A programme to extract the distributed multipoles from the charge density. We use
- GDMA
You might also want the CCDC software for viewing crystal structures that your calculations have produced.
For an overview of how the above programmes are used at UCL, and how they interact with one another, please see our interplay diagram. It also contains links to various external websites, from where you can obtain the programmes.
References to DMACRYS and DMAREL
These programs have been used extensively in theoretical studies of the organic solid state, but the main references, which should be included in all publications arising from the use of these programs are:
DMACRYS - Please reference: Price SL, Leslie M, Welch GWA, Habgood M, Price LS, Karamertzanis PG, Day GM 2010. Modelling Organic Crystal Structures using Distributed Multipole and Polarizability-Based Model Intermolecular Potentials. Phys Chem Chem Phys 12:8478-8490.
DMAREL - Please reference: Willock DJ,
Price SL, Leslie M, Catlow CRA. The Relaxation of Molecular Crystal Structures
Using a Distributed Multipole Electrostatic Model. Journal of Computational
Chemistry 16(5), 628-647 (1995).
How to obtain the software
DMACRYS is supplied to individuals under UK academic licences, which are free of cost to bona fide UK academic scientists pursuing scientific research of a non-commercial nature. Licenses are also available for overseas academics and commercial organizations at a charge. Please visit http://www.uclb-elicensing.com/ for further details of the licenses available.
DMAREL is currently only available through the STFC. Please visit their webpages for more information.
Training and support
A brief outline of a lattice energy minimization workflow is available. This will give you some idea of the requirements for use of DMACRYS.
We are developing manuals for using these packages, but would recommend that you contact the group to arrange training.
- DMACRYS manual (in progress - this does not include notes on pressure and induction, which are currently being implemented into the code)
- DMAREL manual
- NEIGHCRYS manual (in progress)
- NEIGHBOURS manual
- Notes on using DMACRYS and NEIGHCRYS (for experienced users of the old programme - DMAREL)
We are endeavouring to resolve any bugs that are brought to our attention. If you encounter a bug, please check the list of known bugs. If it is not there, please email Louise.
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