On 01/04/17 06:42, Kulkarni R wrote:
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
These numbers have no real physical meaning isolated from the rest of
the system. Please check tutorials on free energy calculation.
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David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
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