Promoting transparency and reproducibility in enhanced molecular simulations

That’s one small step…

Alright, hold your horses. My contribution to this ginormous (the words you learn from your kids…) effort is tiny – but it’s there! In a nutshell, the amazing people at the very core of the continuous, painstaking, never-ending development and expansion of the PLUMED software, have righteously decided to “outline [their] efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations”. Via PLUMED, obviously. What’s that I hear (very few of you) ask – well, PLUMED is “an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations”. Check it out here. Now, all this is good – in fact, exceptionally good. First of all, because the unsung heroes at the heart of this PLUMED endeavour are excellent scientists. Massimiliano BonomiGiovanni BussiCarlo CamilloniGareth Tribello – it doesn’t get much better than the stuff these guys do, and I mean it. As an example, it is because of Gareth that much of my ice-related research has come to life. You can have some decent ideas, but then you also need some code capable to deal with some rather cumbersome science – PLUMED can do that for you. It interfaces with basically everything under the sun, and can compute almost everything you can think about – if not, ask the community: it really works! Ok, enough with the violins. Have a look at the paper online, or grab a .pdf. Most importantly, get a sense of what can be done with PLUMED by navigating through the plethora of working examples (most of them related to published works) contained in the PLUMED-NEST. Happy enhanced sampling!