[gmx-users] combining OPLS Protein and Berger Lipids

[Vitaly V. Chaban]

Strictly speaking, whatever you combine is wrong, because the Berger FF
uses hand-adjusted parameters in view of experimental data, while OPLS does
not. Therefore, the inter-molecular Berger-OPLS parameters are incorrect,
both the weak part and the electrostatic part, since Berger akyl chains do
not have a dipole moment. However, if you assume these inter-molecular
interactions to be relatively weak, you will be able to model them more
approximately, e.g. via the combination rules.





On Mon, Oct 26, 2015 at 2:34 AM, Nihit Pokhrel <npokhrel at uw.edu> wrote:

> Can anyone help me with combining OPLS Protein and Berger Lipids. I am
> trying to simulate amino acids with OPLS and DOPC/DPPC with Berger
> parameters.
> I found
>
> https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2006-August/023587.html
> ,
> a 2006 post by Chris Neale. Is this the only way to combine these ffs? And,
> is this valid? Has anyone figured out a faster/better way to combine these
> force fields?
>
> Please let me know.
> Nihit Pokhrel
> UW - Chemistry
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