Dear Amber Users,
I have got energy binding for a series of complexes (carbon nanotube-drug)
by means of MM-PBSA and MM-GBSA according to Amber Tutorial3. I am working
with Amber 12. Because I got too high binding energies (between 40 and 100
Kcal/mol) I want to validate the method by using umbrella sampling and
weighted histogram analysis.
Tutorial 17 explain how to Calculating the PMF for Alanine Dipeptide
Phi/Psi Rotation using umbrella sampling.
But I do not know how to calculate binding energy between the nanotube and
the drug using umbrella sampling and weighted histogram analysis.
Could you please help me?
Thanks a lot!
María
--
Área de Software
Investigación Facultad de Química
Universidad de Santiago de Chile
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Received on Fri Jul 14 2017 - 12:00:02 PDT
