Hello, Here one recent paper with new parameters for LIE derived:https://www.ncbi.nlm.nih.gov/pubmed/26373640You just extract energy terms and then do some MLR fitting with R or something. Maybe even recent version of MS Excel can do this.
On Thursday, March 23, 2017 7:24 AM, Neha Gupta <nehaphysic...@gmail.com> wrote: Hi gromacs users, How to derive Linear Interaction Energy Coefficients for protein ligand complex? Since the parameters vary for different force fields, how to approach this problem? Can anyone suggest relevant papers? Thanks Neha -- 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. -- 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.