The backbone of the de Pablo group is atomistic and mesoscale simulation and analysis. A substantial part of this work is done either by in-house code or code from other sources which has been modified. As such, it is vital to develop sufficient proficiency with programming to implement algorithms both in stand-alone code as well as the ability to incorporate it into existing software packages.
Beyond the single simulated measurement of a system, users must also be capable of managing complicated data flows. This is useful for both making large numbers of measurements across a parameter space as well as managing systems with complex interdependencies. Good data management relies partially on understanding Condor job management, but more heavily on proficiency with scripting languages.
Learning to be a good programmer, and language-specific examples, guides, and reading abound on the internet. As such, this page focuses on pointing you in the right direction to getting started, addressing issues common for de Pablo group members, and making recommendations for problems commonly faced in simulation.