DoSPT

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Revision as of 21:59, 18 May 2017 by Miguel Caro (talk | contribs)

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NEW (25/04/2017): A new tutorial is available exploring the computation of mixing entropies and how to run a DoSPT calculation with more than one component present. Tutorial 2: entropy of mixing of methanol+water.
Fortran implementation of the 2PT method

Welcome to the DoSPT website. DoSPT is a code that allows you to compute entropies from molecular dynamics simulations. You can check out the first DoSPT paper to get a better idea of what's going on.

This site is currently under construction, as more materials are being added. At the moment you can download and install the code. A list of features and the documentation are still incomplete but more info will be added soon. Example calculations showcasing the basic capabilities of the code are available as tutorials. More tutorials are coming up!

If you need further information while the website is undergoing quick changes, please directly contact Miguel Caro, who should be able to help you out.

The DoSPT project is possible thanks to the support from Aalto University, Academy of Finland and CSC - IT Center for Science.

Aalto logo.png AKA logo.jpg CSC logo.png