Projects

Force Field X

Force Field X is a group of open source (GPL v. 3), platform independent (Java Runtime Environment) modules for molecular biophysics. Key methods include: 1) Polarizable AMOEBA force fields 2) Particle-mesh Ewald electrostatics 3) Generalized Kirkwood continuum electrostatics ... [More] 4) X-ray and neutron crystallography refinement 5) Real space refinement for CryoEM 6) Methods for structure based drug design [Less]

sire

SireMolecular modelling package in early developmental stageSire has been in development for 4 years, and has had a small technology preview release. An alpha version of the code was used to run the QM/MM Monte Carlo simulations that are published in the Journal of Chemical Physics ... [More] (http://link.aip.org/link/?JCP/128/014109). Development of Sire is slow and steady - although Sire is now generally usable. If you are interested in taking a look and playing with a molecular simulation program that is totally different to the rest, then see http://siremol.org If you want a more up-to-date description of progress, and to find out the ideas that underly the development of Sire, then please read the blog, http://siremol.org/blog Alternatively. you can follow the day-to-day development by checking out my subversion commit log (http://groups.google.com/group/sire-svn) [Less]