Simulation software is the living data of physics and chemistry theory, mathematical algorithms and the art of software engineering. In order to keep the research potential of Britain we need to provide for the sustainability and succession of our knowledge-base.
DL_Software is the living knowledge-base of molecular simulation software with over 5000 users worldwide. With supported development by CoSeC's communities such as CCP5, HEC-MCC and UKCOMES, our software packages have developed into projects themselves and as a living ecosystem provide the necessary tools to researchers in the area of computational materials. The application of these tools stretches from the atomistic scale (ChemShell coupling QM and MM) through molecular (DL_POLY MD, DL_MONTE MC, DL_FIELD Atomistic Chem-Informatics) to the meso-scopic (DL_MESO DPD and LBE).
The complexity of our projects is ever increasing as knowledge accumulates and new algorithms emerge. Furthermore, our projects' development and success depends not only on usability but portability, scalability and performance. Thus there is a large amount of effort keeping our projects fit to port and perform efficiently on novel HPC architectures as well as look forward to using newly emerging technologies.
The ultimate objective is project interoperability and merge into a closely coupled eco-system with user-interfaces and user-dictionaries to facilitate natural training for all levels of researchers.
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