Dear Amber users!
I wonder to ask what approach for calculation of the enthalpy-based
decomposition of the MMGBSA will give me better results and reduce
final error of the results: 1) if I perform decomposition of long e.g
150 ns trajectory of my system 2) If I do the same for the merged 3
independent trajectory for the same system e.g 50+50+50ns started from
different poses of the ligand within the cavity predicted initially by
docking?
Thanks!
James
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Received on Mon Apr 13 2015 - 01:30:05 PDT
