Pierre Walker
Pierre Walker
The parameters used for the sigma of water here is not the default one from Cameretti and Sadowski (they seem to have been obtained from a paper by Baird et...
Interesting equation of state for polar components with some really complicated integrals: https://pubs.acs.org/doi/10.1021/acs.jced.3c00328
It's been a while since we've checked the example notebooks to see if they still run and, in the process of checking them, I found a few bugs: - [x]...
I'm currently trying to use your force field to simulate aqueous IL systems and am a novice when it comes to GROMACS / MD in general. Would you be able...
Hi! On my Genie app, there are some cases where, if the user inputs unphysical conditions, the solvers will get stuck / take a long time to output an unreasonable...
This is an initial draft for an implementation of the COFFEE equation of state. I am following this paper for now: https://doi.org/10.1016/j.ces.2017.08.025 although we can switch to the latest ones...
Started doing some work on trying to model reactive systems. Right now it will only work in a bulk system. As an example: ```julia components = [("ethanol", ["CH3" => 1,...