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

[David van der Spoel]

Den 2018-01-31 kl. 00:12, skrev 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?


Easiest is to just add a section
[ nonbond_params ]
where you specify all the parameters yourself in a pairwise fashion.
> 
> 
> 
> I will be grateful for any suggestions.
> 
> Fariba
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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