Re: [AMBER] NH-pi interaction using ff14SB forcefield

From: Carlos Simmerling <>
Date: Tue, 13 Aug 2019 09:56:35 -0400

what do you mean by "prove"? I'm not sure I understand- do you mean compare
the energies to QM? This interaction would be present in the force field,
the HN dipole would interact with the more negative charges in the inner
part of the ring. The partial charges on the atoms do include this. Since
the charge model is not specific to ff14SB, this is really more a question
about the original RESP charge model, and the ff94 force field which is the
basis for ff14SB.

On Tue, Aug 13, 2019 at 7:45 AM Saikat Pal <> wrote:

> Dear all,Is it possible to prove NH-pi interaction using ff14SB forcefield?
> Thanks and Regards,
> Saikat Pal
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Received on Tue Aug 13 2019 - 07:00:02 PDT
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