SireAdvanced Molecular Simulation Framework

I'm feeling the slow rumble of computers spinning into life to run some large Sire jobs. I've pretty much finished everything I need now to finally run some large scale simulations, with the z-matrix and z-matrix Monte Carlo moves now written and debugged. The MPI code has been tested, and once mpich2 is installed on blue crystal I'll be ready to start the simulations. The only small remaining job is to sort out the 1-4 non-bonded scale factors, but that is just a question of loading that data from the ProtoMS input files (the code for intramolecular scaled non-bonded energies was written at the beginning of the year - in IntraCLJFF).

As an added bonus, I've now got my user account on big blue crystal (and early access test account), so I have a few thousand processor cores available to play with...