ExTASY

ExTASY: smarter simulations for chemists

Author: Mario Antonioletti
Posted: 23 May 2016 | 14:43

Last week I attended an ExTASY tutorial here in Edinburgh. The project aims to build a set of Extensible Tools for Advanced Sampling and Analysis (hence the name) to allow chemists who use computational methods and off-the-shelf molecular dynamics (MD) packages (such as GROMACS, AMBER and NAMD) to be cleverer and more efficient with their simulations.

The Extasy-based tools are well worth considering if you are doing MD calculations. If you want to be smarter about how you do your simulations, take a look at ExTASY.

Project ExTASY: solving the sampling problem

Author: Iain Bethune
Posted: 15 Oct 2013 | 12:18

Alongside APES, EPCC plays an important role in another project jointly funded by EPSRC and the US National Science Foundation to overcome one of the "Grand Challenges in the Chemical Sciences".

Free Energy Landscape of Alanine-12

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