CECAM MolSim Workshop
Dinesh Mirpuri Vatvani
March 8, 2012
I went to the MolSim course hosted by the University of Amsterdam in January.
It’s a 2 week course in Molecular Dynamics aimed at Computational Chemists. It had an interesting structure that involved 3 hours of lectures every morning followed by practical hands-on approach to programming some of the algorithms involved in the Monte Carlo (MC) and Molecular Dynamics (MD) simulations. Listening to 3 hours of lectures following the origin of lengthy mathematical algorithms and their computational optimisation was slightly intense at the best of times, but the afternoon hands-on programming sessions were very useful to understand the mechanics and get a good feel for how quickly these calculations run.
These exercises were done in C or FORTRAN (for those who enjoy programming with an archaic twist) and designed to be simple enough for newcomers into programming, whilst still maintaining enough interesting and clever handling of parameters to tickle the intellect of programming enthusiasts. There was also no shortage of staff members or local experts meandering around, ready to assist at the first sign of their summoning, so the hands-on sessions certainly added a lot to the learning experience of the program.
The social side of things were also very well organised and included a very scenic canal tour and a meal at one of the finest restaurants I’ve had the pleasure of visiting. All in all, it was a productive couple of weeks and a nice little adventure to the dutch lands.