AMBER Archive (2007)

Subject: Re: AMBER: organic solvent : hexan octan

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Wed Jan 24 2007 - 12:18:19 CST

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_at_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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