I have performed three independent ligand-protein molecular dynamics
simulations (10 ns) . To calculate free binding energy by mmpbsa method,
can I use of all three ".nc" files in one step?
Or should I calculate delta G for each run independently, and average of
three delta G?
all three MD calculations are the same but have different starting points.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jan 12 2016 - 03:00:03 PST
