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_Classic | A 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_MULTI | A 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-2 | A 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_FIELD | A 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_ANALYSER | A 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_AKMC | A 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-FIND | Open-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_MESO | A general purpose mesoscopic modelling package, consisting of Lattice Boltzmann Equation (LBE) and Dissipative Particle Dynamics (DPD) programs.
| http://www.ccp5.ac.uk/DL_MESO/ |
| UMMAP | UMMAP 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
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