Hi gromacs users, After protein ligand simulations, I want to do energy analysis.
How to interpret the following data properly? What books and papers should we refer? Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Coul-SR:Protein-MOL -12.4549 3.6 11.7667 -19.8497 (kJ/mol) LJ-SR:Protein-MOL -103.502 1.1 7.06959 6.6227 (kJ/mol) What is the significance of total drift? Can someone offer suggestions and help me to improve? Thanks, Kulkarni.R -- 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.
