Although in the simulated structure, from the geometry it seems that there
is hydrogen bond(distance between H & acceptor within the H-bonding
criteria), in the output file, the EHBOND=0. Does it mean there is no
H-bonding or the H-bond energy is included in the electrostatic energy?
Regards,
jit
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Received on Mon Jul 16 2012 - 21:30:02 PDT
