Materials Modelling Software
28 Feb 2017
Yes
- Ilian Todorov

 

 

Computational Software Projects for Materials Chemistry, Physics and Engineering

No

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​Name of package
​Description
​How to Access
DL_POLY_4

A genral purpose Molecular (Particle) Dynamics package relying on the Domain Decomposition parallelisation strategy.  The software defines an I/O file infratructre and provides a wide range of functionality and features related to Particle Statics and Dynamics.  The project is supported by CCP5 and HEC-MCC and provided on a STFC specific Artistic Licence version 2 (free to academic worldwide upon registration).
http://www.ccp5.ac.uk/DL_POLY/
DL_POLY_ClassicA genral purpose Molecular (Particle) Dynamics package relying on the Replicated Data parallelisation strategy.  The software defines an I/O file infratructre and provides a wide range of functionality and features related to Particle Statics and Dynamics.  The project has been out of support since 2013 and provided on BSD2 open source licence via ccpForge.
https://www.ccp5.ac.uk/DL_POLY_C/
DL_MULTIA genral Purpose Molecular (Particle) Dynamics package with a capability for multipolar expansion on rigid body frameworks.  The software defines an I/O file infratructre and provides a wide range of functionality and features related to Particle Statics and Dynamics.  The software is based on DL_POLY_2.07, the predicessor of DL_POLY_Classic and has been out of support since 2008.  It is still provided on a STFC specific Artistic Licence version 2 (free to academic worldwide upon registration).
http://www.ccp5.ac.uk/DL_MULTI/
DL_MONTE-2A general purpose Monte Carlo simulation package for particle based systems.  This is an open source project which is BSD2 licensed and requres a ccpForge registration before access to the project is required.
http://www.ccp5.ac.uk/DL_MONTE/
DL_FIELDA Force-Field model set-up tool for DL_POLY.  It is provided on a STFC specific Artistic Licence version 2 (free to academic worldwide upon registration).
http://www.ccp5.ac.uk/DL_FIELD/
DL_ANALYSERA general analysis tool for DL_POLY.  It is provided on a STFC specific Artistic Licence version 2 (free to academic worldwide upon registration).
http://www.ccp5.ac.uk/DL_ANALYSER/
DL_AKMCA general purpose adaptive kinetic Monte Carlo program for particle based systems.  It is provided on a GNU L-GPL licence with dependence on DL-FIND for configurational optimisation.
http://www.ccp5.ac.uk/DL_AKMC/
ChemShell (Tcl)A scriptable computational chemistry environment with tools for interfacing a variety of quantum mechanical and molecular mechanical (QM/MM) simulation packages.  The code is distributed to academic sites on receipt of a completed licence agreement and (in the case of non-UK licencees) a licence fee of 500 UK Pounds. The license ony covers the ChemShell code, not the standalone quantum chemistry or MD codes to which ChemShell provides interfaces.
ChemShell webpage
DL-FINDOpen-source geometry optimisation library for ChemShell, DL_AKMC, GAMESS-UK and other chemistry codes.  It is provided on a GNU L-GPL licence via the CCPForge facility.
​DL-FIND webpage

​GAMESS-UK
​An ab initio molecular electronic structure program
GAMESS-UK webpage
DL_MESOA general purpose mesoscopic modelling package, consisting of Lattice Boltzmann Equation (LBE) and Dissipative Particle Dynamics (DPD) programs.
http://www.ccp5.ac.uk/DL_MESO/
UMMAPUMMAP is an analysis package for particle based simulations that is capable of producing a range of statistics and graphical output.Contact david.bray@stfc.ac.uk
UMMAP.aspx

​CAROL
​CAROL is a workflow software platform for HPC hardware (that involves schedulers) that automatises scheduling and monitoring of tasks. Currently it is customised to be applied to simulation-analysis pattern task related to material chemistry simulations but it has a potential to be further generalised.
​Contact: ardita.shkurti@stfc.ac.uk
The CAROL w​orkflow​



 

Contact: Todorov, Ilian (STFC,DL,SC)