Thank you for your suggestion.
sophie
Selon Cenk Andac <cenk_andac.yahoo.com>:
> I do not have a library for hexane/octane solvent box. but I was just
> thinking may be you could try a GB implicit solvent simulation and set its
> dielectric constant to the solvent you want. For instance dielectric constant
> for hexane is about 1.9 i believe...
>
> good luck..
>
>
> jenk
>
> Sophie Barbe <sbarbe.insa-toulouse.fr> wrote:
>
> Hi amber users,
>
> I would like to perform a molecular dynamic of a protein in explicit organic
> solvent: hexan or octan.
> Do you have .lib files for these solvents? could you send them to me ?
> Or otherwise could you explain me how can I generate these files?
>
> Thank you very much
>
> Sophie
>
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Chercheur Post-doctoral
Institut National des Sciences Appliquées
Groupe Ingénierie Enzymatique Moléculaire
Laboratoire Biotechnologie-Bioprocédés (UMR CNRS 5504/ INRA 792)
135, Avenue de Rangueil
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E-mail: sbarbe.insa-toulouse.fr
http://www.insa-toulouse.fr/lbb
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Received on Sun Jan 28 2007 - 06:07:10 PST
