Open source software could deliver huge time savings for computational chemists

A new program can streamline the process of creating, launching and analysing computational chemistry experiments. This piece of software, called AQME, is distributed for free under an open source licence, and could contribute to making calculations more efficient, as well as accelerating automated analyses.

‘We estimate time savings of around 70% in routine computational chemistry protocols,’ explains lead author Juan Vicente Alegre Requena, at the Institute of Chemical Synthesis and Homogeneous Catalysis (ISQCH) in Zaragoza, Spain. ‘In modern molecular simulations, studying a single reaction usually involves more than 500 calculations,’ he explains. ‘Generating all the input files, launching the calculations and analysing the results requires an extraordinary amount of time, especially when unexpected errors appear.’