[gmx-users] dihedraltypes for Octane vs Decane

[Mark Abraham]

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.

Mark