On 7/16/2012 9:25 PM, jit mukherjee wrote:
> 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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H-bond is part of electrostatic energy, i.e. not tracked as a separate
term, relying solely on charge distribution.
Bill
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Received on Mon Jul 16 2012 - 22:30:02 PDT
