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.uab.es
>
>********************************
>
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Received on Sun Mar 05 2006 - 06:10:18 PST
