Difference between revisions of "DoSPT"

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[[File:Dospt.png|thumb|Fortran implementation of the 2PT method]]
 
[[File:Dospt.png|thumb|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 [http://aip.scitation.org/doi/abs/10.1063/1.4973001 first DoSPT paper] to get a better idea of what's going on.
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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 [http://aip.scitation.org/doi/abs/10.1063/1.4973001 first DoSPT paper] to get a better idea of what this is all about.
  
This site is currently under construction, as more materials are being added. At the moment you can [[Download the code|download]] and [[Installation|install]] the code. A list of [[What does DoSPT do|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!
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At the moment you can [[Download the code|download]] and [[Installation|install]] the code. A list of [[What does DoSPT do|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 [[User:Miguel Caro|Miguel Caro]], who should be able to help you out.
 
If you need further information while the website is undergoing quick changes, please directly contact [[User:Miguel Caro|Miguel Caro]], who should be able to help you out.

Revision as of 13:41, 19 July 2017

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.
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