Computational Collaboration Project No 5 - Software for simulation of condensed phases. | CCP5 Computer Simulations of Condensed Phases

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 parallelised 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_MONTE - The monte-carlo simulation program.
DL_AKMC - General purpose adaptive kinetic Monte Carlo.
DL_MESO - Mesoscopic simulation including lattice Boltzmann and dissipative particle dynamics.
CHEMSHELL - Scriptable computational chemistry environment with support for hybrid QM/MM simulations
DL_FIND Geometry optimisation library for atomistic simulation programs

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 ~30000 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.

We also organise CCP5 Software Training Workshops, about once every 6 months. This is an opportunity for current and potential users of our codes to learn how to use these programs and which methodologies and algorithms they include. The workshop also offers demonstrations and hands-on sessions, giving users the opportunity to compile, run and experiment with the programs as well as interact with their developers. To find out the next Workshop, please refer to the Upcoming Events.