Dear Amber users,
I've tried to reproduce the data given in LIE workflow in FEW.
I am able to generate upto trajectories and inputs for LIE.
After completion of the LIE calculation I am getting only zeros.
What mistake am I making in the calculation?.
`````````````````````````````
*Energy contributions: Mean energy Standard
deviation Standard errorComplex non-bonded VDW: 0.000000
0.000000 0.000000Complex non-bonded ELE: 0.000000
0.000000 0.000000Ligand non-bonded VDW: 0.000000
0.000000 0.000000Ligand non-bonded ELE: 0.000000
0.000000
0.000000================================================================================Final
LIE results:Differences in interaction energies and SASA:Delta
electrostatic energy (dE-ele): 0.000000 kcal/molDelta van der Waals
energy (dE-vdW): 0.000000
kcal/mol________________________________________________________________________________Estimated
binding free energy:ATTENTION: Please note that the estimate of the binding
free energy (dG-bind) provided below was calculated according to
the equation dG-bind = alpha * dE-vdW + beta * dE-ele
with fixed coefficients of alpha=0.16 and beta=0.5. We strongly
recommend to thoroughly investigate whether using other
coefficients could be beneficial in the specific case.Binding energy
estimate (dG-bind): 0.000000 kcal/mol(END)*
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Received on Fri Nov 06 2020 - 04:00:02 PST
