Difference between revisions of "DoSPT"
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| − | '''NEW''' ( | + | '''NEW''' (25/04/2017): A new tutorial is available exploring the computation of mixing entropies and how to run a DoSPT calculation with more of one component present. [[Tutorial 2: entropy of mixing of methanol+water]]. |
[[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. | + | 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. |
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 features and the documentation are still missing but will be added soon. An example calculation showcasing the basic capabilities of the code is available as [[Tutorial 1: standard molar entropy of liquid water| a tutorial]]. More tutorials are coming up! | 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 features and the documentation are still missing but will be added soon. An example calculation showcasing the basic capabilities of the code is available as [[Tutorial 1: standard molar entropy of liquid water| a tutorial]]. 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 13:47, 25 April 2017
NEW (25/04/2017): A new tutorial is available exploring the computation of mixing entropies and how to run a DoSPT calculation with more of one component present. Tutorial 2: entropy of mixing of methanol+water.
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 missing but will be added soon. An example calculation showcasing the basic capabilities of the code is available as a tutorial. 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.
