Re: AMBER: parameter

From: Guanglei Cui <>
Date: Wed, 11 Aug 2004 17:07:18 -0400


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


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
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Aug 11 2004 - 22:53:01 PDT
Custom Search