[gmx-users] the average value of the pressure
Mahboobeh Eslami
mahboobeh.eslami at yahoo.com
Wed Jul 16 17:31:45 CEST 2014
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
More information about the gromacs.org_gmx-users
mailing list