Difference between revisions of "DoSPT"
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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]]. | ||
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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. | + | 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 | + | 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! |
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. | ||
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| + | The DoSPT project is possible thanks to the support from [http://www.aalto.fi Aalto University], [http://www.aka.fi Academy of Finland] and [http://www.csc.fi CSC - IT Center for Science]. | ||
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| + | {| style="width: 80%" align="center" | ||
| + | | [[File:Aalto_logo.png|250px]] | ||
| + | | [[File:AKA_logo.jpg|200px]] | ||
| + | | [[File:CSC_logo.png|200px]] | ||
| + | |} | ||
Revision as of 21:59, 18 May 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 than 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 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.
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