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

Baolin Huang hblin at gzhu.edu.cn
Mon Aug 13 16:34:17 CEST 2018

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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