[gmx-users] 回复:Re: Mixing rule between organic and inorganic units
hblin at gzhu.edu.cn
Mon Aug 13 17:28:26 CEST 2018
I calculated the interaction energy（actually van der Waals part and electrostatic part），Rg，RMSD，and RMSF.
发件人："Mark Abraham "<mark.j.abraham at gmail.com>;
收件人："gmx-users" <gmx-users at gromacs.org>;
抄送："gromacs.org_gmx-users "<gromacs.org_gmx-users at maillist.sys.kth.se>;
主题：Re: [gmx-users] Mixing rule between organic and inorganic units
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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