Dear Gromacs experts i simulated protein ligand complex by gromacs 4.6.3 I get following results for pressure in npt equilibration step:
Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Pressure 1.58469 0.47 77.8738 2.403 (bar) but in production MD, i get following result Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Pressure 0.648902 0.13 70.6382 0.354397 (bar) are the average values of the pressure reasonable. I'm confused. Please help me. Thank you sincerely -- 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 [email protected].
