Python API to evaluate ewald Coulomb force

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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JZ Most
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Joined: Thu Sep 21, 2023 5:45 am

Re: Python API to evaluate ewald Coulomb force

Post by JZ Most » Wed Jul 31, 2024 12:12 pm

Thanks for reply. I also wrote a PDE to simulate the setting, it gives completely different results. I expect the middle region without fixed charged should not be empty. Also, the free ions should not stack around the fixed charges, it should form a relatively smooth decreasing curve away from the fixed charges, for the reason that the diffusion also contributes to the distribution.

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