[gmx-users] Dihedral Coeffecient Conversion

[Vitaly V. Chaban]

You plot the function; you fit the curve with another equation; you write
down the coefficients. Most electronic-tables tool makes the job.

That's it.







On Tue, Oct 27, 2015 at 12:23 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> The manuals document the functional forms in which the parameters are used,
> which you can compare. I'm not sure what you mean by "AMBER form" but any
> conversion is a matter of high-school trigonometry :-)
>
> Mark
>
> On Tue, Oct 27, 2015 at 2:35 PM Edwin Fernando Gomez <efgomez at my.uno.edu>
> wrote:
>
> > Hello,
> >
> >
> > I am an undergraduate worker and I am trying to convert a Gromacs
> > Ryckaert-Bellemans form dihedral to AMBER dihedral form. The dihedral I
> am
> > interested in is:
> >
> >
> >
> > CM-CT-CT-NT      3      3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000
> > ; (From wildcard) amine all-atom
> >
> >
> >
> > This dihedral comes from the oplsaaff.itp file. I want to know if there
> is
> > a formula specific for converting Gromacs Ryckaert-Bellemans form to
> AMBER
> > form. I have been looking at the gromacs manual and the AMBER manual and
> I
> > have not seen a formula for conversion from one force field functional
> form
> > to the other. Any help would be greatly appreciated. Thank you,
> >
> >
> > Best regards,
> >
> > Ed
> > --
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