Hi,
I Performed free energy decomposition on per residue basis with my
ligand and protein. The output shows values almost half of which i got
from QM calculations. I read from some previous papers that
' one half of the pairwise electrostatic (vander waals) energy between
2 atoms each belonging to a different monomer is attributed to both of
them'
So that means the printed output for the gas phase energy (ELe+VDW)
ResA with ligand will be half the value given by QM energies . Am I
correct?
Also if thats the case printed solvation energy terms also half the
actual value?
Could anyone clarify my doubts..Its confusing me
Thanking you in advance
Rajesh
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Received on Wed May 20 2009 - 13:02:43 PDT
