On Tue, Jan 14, 2014, Parker, Qamreen wrote:
>
> I've been struggling with the ff file formats between dlpoly and amber
> especially the opls dihedral torsion part as the information I have is
> in dl_poly format, stating four constants for the opls function.
> Amber however uses a different function completely for the dihedral
> function (even in the OPLS dat file) and I was wondering if there was a
> way I could convert between these two?
Not without changing one code or the other, since the functional forms are
contained in the code, at least for Amber.
You could find parameters such that the behavior near the minimum is
similar for the two functional forms. This would "work" if you never go too
far away from the minimum.
Providing support for the OPLS-AA force fields is on our to-do list, but don't
hold your breath.
...dac
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Received on Tue Jan 14 2014 - 06:00:02 PST
