[gmx-users] INTERPRETING THE ENERGY VALUES AFTER SIMULATIONS IN GROMACS

[Kulkarni R]

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