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A Fortran implementation of the 2PT method

What's new?

24/06/2021: The smooth and estimate_velocities keywords are now documented. Tutorial 1 has been updated, including discussion of estimate_velocities.

16/04/2021: The topology file usage is now documented. This is useful for bond breaking and formation.

10/02/2020: The latest development version of DoSPT features a new capability to handle vacuum in the simulation box, particularly geared towards interfacial simulations.

Welcome to the DoSPT website. DoSPT is a code that allows you to compute entropies from molecular dynamics simulations within the framework of the 2PT method. You can check out the DoSPT publications to get a better idea of what this is all about.

At the moment you can download and install the code. A list of features and the documentation are still incomplete but more info is constantly being added. 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