Nature Methods

Just accepted

DOI: 10.1038/s41592-019-0506-8

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!