Sir,
Below is the result i got for a receptor ligand system in mmpbsa
binding energy calculation. enthalpy and entropy parts. Could any one
help me, how to calculate the uncertainty part in delta G from this
result?
Also how could i include the uncertainty or error in hbond distance
(receptor ligand hbond) calculation obtained using ptraj on a complex
trajectory. Could i include error if i calculate hbond distance on a
single representative structure in vmd?
# DELTA
# -----------------------
# MEAN STD
PBTOT -26.39 3.02
# DELTA
# -----------------------
# MEAN STD
# =======================
TSTOT -19.94 7.37
Thanking you
mary varughese
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Received on Thu Feb 16 2017 - 19:30:02 PST
