AMBER: Phase for torsion angle different of 0 or 180 ?

From: Teletchéa Stéphane <steletch.biomedicale.univ-paris5.fr>
Date: 26 Sep 2003 18:27:34 +0200

I'd like to understand better how torsion potential is handled by AMBER
(particularly form parm98 with amber6).

I understood that the angle can be defined by a couple of different
torsions (specific) or one torsion for unspecific like :

X-X-X-X 3 1.15 0.0 3 (unspecific)

X-X-X-X 1 0.16 0.0 -3
X-X-X-X 1 0.50 180.0 2

But i didn't find any example where the phase angle is different of 0.0
or 180.

Has it something to do with the Fourier transform applied, or is it just
the parametrisation itself that imposes this.

Can i put another value, and if yes, whatever i want (33.5, 75, ...)

Thanks a lot in advance for references/answers,

Stéphane Teletchéa

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Received on Fri Sep 26 2003 - 17:53:00 PDT