[gmx-users] combining OPLS Protein and Berger Lipids

[Nihit Pokhrel]

Thanks for the reply.
Assuming relatively weak inter-molecular interactions, is the above
mentioned the only way to combine them? Has anyone else figured a faster
way?

Thanks,
Nihit Pokhrel

On Mon, Oct 26, 2015 at 5:34 AM, Vitaly V. Chaban <vvchaban at gmail.com>
wrote:

> 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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