[gmx-users] Dihedral Coeffecient Conversion

[Mark Abraham]

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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