[gmx-users] Mixing rule between organic and inorganic units

Mark Abraham mark.j.abraham at gmail.com
Mon Aug 13 17:08:45 CEST 2018


What experimental data can you replicate to show the model is valid?


On Mon, Aug 13, 2018, 17:34 Baolin Huang <hblin at gzhu.edu.cn> wrote:

> Dear All,
>    I studied the interactions between BMP-2 (protein) and hydroxyapatite
> (HAP, inorganic material) by GROMACS with the OPLS-AA force field. The
> mixing rule was the Lorentz-Berthelot combination. A reviewer commented
> that 'The interaction of organic molecule on inorganic material needs
> careful treatment in classical MD simulation since it is well known that
> the mixing rule does not work well.'
>    How to answer this comment? How to validate the mixing rule is suitable
> to calculate the interaction between organic and inorganic units?
> Best wishes,
> ------------------
> Dr. Baolin Huang
> Lecturer, School of Life Sciences, Guangzhou University
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