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mlund / faunus

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
https://faunus.readthedocs.io
MIT License
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Jupyter notebook for Charge & Second Virial Coefficient (Salt & pH) #97

Closed nwahome closed 6 years ago

nwahome commented 6 years ago

Would it be possible to get a Jupyter notebook (& the environment it was set up in), to calculate charge and second virial coefficient over salt & pH space? Similar to Figure 2 & 3 in your Faraday Discussions paper?

Kurut, Anıl, and Mikael Lund. "Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules." Faraday discussions 160 (2013): 271-278.  

mlund commented 6 years ago

We do not have a notebook for the 2013 paper, but for setting u a twobody simulation in a cylindrical geometry, see i.e. the twobody example in the separate repository:

https://github.com/mlund/faunus-notebooks