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lumol-org / lumol

Universal extensible molecular simulation engine
http://lumol.org/
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How to modify Lorentz−Berthelot combining rules #231

Closed Fariba-Asadi closed 6 years ago

Fariba-Asadi commented 6 years ago

Hi everyone, I am using GROMACS to simulate water/methane system. I used Lorentz−Berthelot combining rules: σMO = (σM + σO)/2 εMO = χ (εMεO)^0.5 where σ and ε are parameters in the Lennard-Jones potential function, and χ is a factor used to adjust the strength of cross interaction between methane and water.

Does anyone know how to change χ to 1.07?

I will be grateful for any suggestions. Fariba

Luthaf commented 6 years ago

Hi @Fariba-Asadi.

This is an issue tracker for the lumol project, which is not at all related to GROMACS.

Lorentz−Berthelot combining rules are not yet implemented in Lumol, they are related to #7.

I think that the gromacs users mailling list is a better place to ask such questions.

Luthaf commented 6 years ago

Maybe I misunderstood your question. Are you asking about how to modify these parameters while using lumol to run your simulation?

Fariba-Asadi commented 6 years ago

Thank you for your suggestion. I will ask my question from Gromacs users.