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CCP5 Software

CCP5 supports a range of computer software for simulation of condensed phases which is developed and maintained by a team of dedicated scientific programmers at STFC Daresbury Laboratory. Although the priority of the software development is given to meet the needs of CCP5 UK researchers, the software is made available for use by others from both UK and overseas.

The philosophy behind the software development is to maintain a 'forward-looking' stance, ensuring the computer programs are future-proofed and capable to handle a variety of large and complex simulation model. The software codes are constantly tested and modified with the inclusion of advanced computational methodologies so as to completely exploit the capability of the state-of-the-art massively parallellised supercomputers. The aim is to produce quality software that can meet and exceed the current modelling demands of CCP5 and to readily provide new modelling capabilities of more complex and grand-challenging problems.

Below lists the software that are currently available:

  • DL_POLY - The molecular dynamics (MD) program suite capable to handle large molecular systems.

  • DL_FIELD - Force-field tool for DL_POLYs.

  • DL_ANALYSER - General analysis tool for DL_POLY.

  • DL_CGMAP - Coarse-graining utility for DL_POLY (details).

  • DL_MONTI - The monte-carlo simulation program.

  • DL_AKMC - General purpose adaptive kinetic Monte Carlo.

  • DL_MESO - Mesoscopic simulation inluding lattice Boltzmann and dissipative particle dynamics.

  • CHEMSHELL - Program interface that handles data and communications of various computational chemistry packages.

The following software are no longer in support until further notice.

  • DL_POLY_C - The Classic version of DL_POLY, capable to handle small molecular systems (up to ~60000 atoms).

  • DL_MULTI - MD program with distributed multipoles.

  • DMAREL - Energy minimisation with distributed multipoles.

CCP5 Program Library - Collections of computer programs relate to molecular modellings.


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