Frequently asked questions

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If your question regarding DoSPT is not fully answered in this list, please send an email to Miguel Caro (, who will try to come back to you with a reply as soon as possible.

List of frequently-asked questions

How should I cite the DoSPT code?

If you publish results obtained with the DoSPT code, please add both a reference to this website ( and at least one of the following papers (whichever is most appropriate):

 Miguel A. Caro, Olga Lopez-Acevedo, and Tomi Laurila;
 Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution;
 J. Chem. Theory Comput. 13, 3432 (2017).
Miguel A. Caro, Tomi Laurila, and Olga Lopez-Acevedo;
Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations;
J. Chem. Phys. 145, 244504 (2016).