Hi Ganesh,
You can use the parameters in Glycam06 for isopropanol, since alcohols were
used in its parameter development. You will have to derive the partial atomic
charges yourself to be compatable with Glycam06. You can find this
information in the here: DOI: 10.1002/jcc.20820.
Cheers,
Karl
On Wednesday 03 March 2010 16:27, Ganesh Kamath wrote:
> Hi All,
>
> I want to simulate a box of water and isopropanol. Could anyone
> please help me with the
> force field parameters of isopropanol or even suggest literature where
> I could find it.
>
> thanks for your time.
>
> Ganesh
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Received on Thu Mar 04 2010 - 01:00:02 PST
