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

[Fariba Asadi]

Hi,



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