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
# =======================
ELE -13.48 2.35
VDW -45.14 2.09
INT -0.00 0.00
GAS -58.62 3.09
PBSUR -4.69 0.09
PBCAL 36.92 2.83
PBSOL 32.23 2.79
PBELE 23.44 2.45
PBTOT -26.39 3.02
# DELTA
# -----------------------
# MEAN STD
# =======================
TSTRA -12.81 0.00
TSROT -10.59 0.01
TSVIB 3.46 7.38
TSTOT -19.94 7.37
Thanking you
mary varughese
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Received on Tue Feb 14 2017 - 21:30:02 PST
