[gmx-users] How to modify Lorentz−Berthelot combining rules?

Fariba Asadi fariba.asadi88.fa at gmail.com
Wed Jan 31 00:12:59 CET 2018


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.


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