fxcoudert
commented
1 year ago PS: there is a second modification of the RASPA code we have done, in order to calculate the chemical potential of water in concentrated electrolytes, leveraging this alchemical move but in a different fashion: it's like a Widom insertion, but through graduation insertion, making it much more efficient. It's based on the code above, but even more modified to insert two water molecules. Although it was useful for us and achieved the goal we wanted, it's probably even less suitable as a general development, but hey, you can find it there if you are interested: https://github.com/fxcoudert/citable-data/blob/master/153-deIzarra_JPhysChemB-2023/Insertion_water_NCMC/RASPA.patch
Let me share some background on this. This is the result of the work of @AmbredeIzz (Ambroise de Izarra) which was published in https://pubs.acs.org/doi/10.1021/acs.jpcb.2c07902 on implementing an osmostat through alchemical transformations. Our goal was to study the intrusion of electrolyte solutions in nanoporous media. You can read more in the paper linked above, as well as some further results using this development in this preprint: https://doi.org/10.26434/chemrxiv-2023-k1q81
We do not think the code is suitable for integration into RASPA2 as it is now. I understand that development has basically halted on this version anyway. However, we wanted to publish our modifications so others could reproduce our work, and also possibly so others could build upon it and use it for their own purposes. So we have published it on our own group's github repo, but we wanted to raise awareness of the RASPA team by putting it here as well.
Input files suitable for simulations with this modified code are available at https://github.com/fxcoudert/citable-data/tree/master/153-deIzarra_JPhysChemB-2023
We release this under the MIT license.