[gmx-users] dihedraltypes for Octane vs Decane

Mark Abraham mark.j.abraham at gmail.com
Sun Feb 17 10:49:09 CET 2013

On Sat, Feb 16, 2013 at 5:06 AM, Yinan Hu <yinanhu360 at gmail.com> wrote:

> Dear all,
> I am trying to use Ryckaert-Bellemans Dihedrals for Octane. The
> problem isthat I do not find any reference about c0,
> c1, c2, c3, c4,c5 I should use for octane.
> I know those values for Decane are
> [ dihedraltypes ]
>   CH2  CH2   3   9.2789   12.156  -13.120 -3.0597 26.240 -31.495
> So my question is if I can directly use the same values above and apply it
> to
> octane? How those values change as alkane type change?

If nobody's published such parameters for octane, then nobody knows. You
can try out those decane parameters and see if they're any good for you.
You'll have to do test simulations of a box of octane regardless.


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