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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
