{"id":73314,"date":"2019-07-31T20:03:26","date_gmt":"2019-07-31T20:03:26","guid":{"rendered":"https:\/\/sossogroup.uk\/?p=73314"},"modified":"2019-07-31T20:06:19","modified_gmt":"2019-07-31T20:06:19","slug":"paper-accepted-chemical-science-2-3-3-2","status":"publish","type":"post","link":"https:\/\/sossogroup.uk\/paper-accepted-chemical-science-2-3-3-2\/","title":{"rendered":"Paper accepted | Nature Methods"},"content":{"rendered":"
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That’s one small step…<\/em><\/p>\r\n <\/p>\r\n <\/p>\r\n 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<\/a>. Now, all this is good – in fact, exceptionally good. First of all, because the unsung heroes at the heart of this PLUMED\u00a0endeavour are excellent<\/em> scientists.\u00a0Massimiliano Bonomi<\/a>,\u00a0Giovanni Bussi<\/a>,\u00a0Carlo Camilloni<\/a>,\u00a0Gareth Tribello<\/a> – 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<\/a>, or grab a .pdf<\/a>. 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<\/a>. Happy enhanced sampling!<\/p>\r\n <\/p>\r\n [\/vc_column_text][\/vc_column][\/vc_row]<\/p><\/div>","protected":false},"excerpt":{"rendered":" <\/p>\n That’s one small step…<\/em><\/p>\n <\/p>\n <\/p>\n 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<\/a>. Now, all this is good – in fact, exceptionally good. First of all, because the unsung heroes at the heart of this PLUMED\u00a0endeavour are excellent<\/em> scientists.\u00a0Massimiliano Bonomi<\/a>,\u00a0Giovanni Bussi<\/a>,\u00a0Carlo Camilloni<\/a>,\u00a0Gareth Tribello<\/a> – 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<\/a>, or grab a .pdf<\/a>. 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<\/a>. Happy enhanced sampling!<\/p>\n <\/p>\n","protected":false},"author":2,"featured_media":73316,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[136],"tags":[],"acf":[],"yoast_head":"\nPromoting transparency and reproducibility in enhanced molecular simulations<\/h3>\n