Dear amber users,
Are the units of LENNARD_JONES_ACOEF in prmptop (Kcal/mol * A^12) and the
units of LENNARD_JONES_BCOEF (Kcal/mol * A^6) ?
I wonder because the typical Lys - Gly salt bridge has electrostatics ~
70Kcal/mol, while only VdW ~ 2 Kcal/mol. The disparity of the energies
surprised me.
Similarly, the range of electrostatic energies between pair of residues has
a much bigger variation than the range of VdW energies. For rubredoxin in
the native state, the elec-range=[-99,80]Kcal/mol and the
VdW-range=[-6,2]Kcal/mol. Is this expected?
-Jose Borreguero
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Received on Tue Jul 13 2010 - 17:00:03 PDT
