Difference between revisions of "DoSPT"

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  '''NEW''' (10/07/2017): DoSPT v0.2 has been released! The main new feature is the [[topology]] capability, which allows to compute entropies in systems with bond breaking/formation. We are hoping to document this new feature ASAP.
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  '''NEW''' (28/07/2017): The [http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00314 latest DoSPT paper] has appeared in Journal of Chemical Theory and Computation! The paper features the new [[topology]] capability, which allows to compute entropies in systems with bond breaking/formation. We are hoping to document this new feature ASAP.
  
 
[[File:Dospt.png|thumb|Fortran implementation of the 2PT method]]
 
[[File:Dospt.png|thumb|Fortran implementation of the 2PT method]]

Revision as of 06:18, 28 July 2017

NEW (28/07/2017): The latest DoSPT paper has appeared in Journal of Chemical Theory and Computation! The paper features the new topology capability, which allows to compute entropies in systems with bond breaking/formation. We are hoping to document this new feature ASAP.
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 within the framework of the 2PT method. You can check out the first DoSPT paper 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