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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Received on Sun Jan 28 2007 - 06:07:09 PST
