AMBER Archive (2004)

Subject: Re: AMBER: parameter

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Wed Aug 11 2004 - 16:07:18 CDT

Hi,

Is the angle energy the biggest contributor to the energy difference you
see between QM and MM calculations?

Guanglei

Gustavo Pierdominici Sottile wrote:
> Hi,
> I am writing because I have a big doubt, perhaps trivial.
> Imagine I have the same molecule in two conformations with all the
> same values except for a bending.
> Is it possible to adjust the bending parameter to reproduce the
> difference in energy, if the non bonded energy difference is higher than
> the ab initio energy difference?
>
> Thanking in advance
>
> Gustavo
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