AMBER Archive (2006)

Subject: Re: AMBER: about Br- parameters

From: german (gsciaini_at_qi.fcen.uba.ar)
Date: Fri Mar 03 2006 - 04:52:50 CST

Javier, puedes seguir la sugerencia de Victor o tambien puedes modificar
las interacciones de a pares en el topology file (siempre que sea un
sistema simple). No estas obligado a usar la regla de combinacion de
berthelot (que es la que emplea tleap para generar dicho archivo)...

Suerte...
G.

At 11:18 a.m. 03/03/2006 +0100, you wrote:

>Hi amber users,
>
>I am looking for the unit for the Br- ion. Where could I find a prep file
>for this type of ion or a library which contains that ion?
>
>Br- is an anion very used in Chemistry. However, the library I have in LEaP
>is very short and it doesn't contain bromide. So, it should be included in
>AMBER Force Field parameters.
>
>Any suggestion will be very welcome.
>
>Thanks in advance,
>
>Javier Perez
>
>
>******************************
>Javier Perez
>
>Teaching assistant
>
>Chemistry Department
>Universitat Autonoma de Barcelona
>08193 Bellaterra (Barcelona)
>
>e-mail: javier.perez_at_uab.es
>
>********************************
>
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