Software
Software
Over the years we have been fortunate enough to have been funded to develop a number of pieces of software through the UK research council – EPSRC. These programs are available (for academic non-commerical use) to researchers in the UK without charge. We ask only
- that the code is not passed on to others without our permission
- that code is not incorporated into commercial applications without our permission
- that the source of the software and the references are cited
- (and of course) that any bug discovered are reported to us.
GBMOL_DD
- GBMOL_DD is a domain decompostion parallel molecular dynamics code that is capable of looking at systems composed of any combination of Lennard-Jones sites and Gay-Berne or soft repulsive spherocylinders and incorporates traditional force field terms (bond stretching, bond angle bending, torsional angle potentials) as well as softer potentials such as the FENE (suitable for coarse-grained models).
- GBMOL_DD was written by Jaroslav Ilnytskyi and Mark Wilson.
- GBMOL_DD runs on everything from the HPCx to a humble single processor PC.
- GBMOL_DD is written in Fortran90 and uses MPI message passing.
- GBMOL_DD is described in two recent publications.
- GBMOL_DD is being developed further to incorporate parallel-tempering methods including temperature-PT and potential softening methods. The devlopment work is being carried out currently by a PDRA in the group Henk Slim.
- GBMOL_DD is available by contacting Prof. Mark Wilson.
DUMMP
- DUMMP is the alpha-release of a new molecular Monte carlo program that is capable of studying a wide-range of molecules based on Lennard-Jones sites and traditional force fields such as MM2 and AMBER/OPLS. It incoporates configurational bias and force bias methods; and two methods of parallel tempering based on temperature and potential softening.
- DUMPP is described in the summary and final report of a recent EPSRC grant.
- DUMPP is available by contacting Prof. Mark Wilson.