No, you do not !
In fact, ALL four torsions are identical (they describe the exact same
set of coordinate changes). That is why you rotate ONE of them (again,
they are all the same) and since eventually amber recognizes four
torsions, it will add them all up.
If you do not divide by four, the overall sum will be too large,
adrian
On 10/26/15 2:47 PM, CHAMI F. wrote:
> Dear Amber users,
>
> the torsional bond i need to fit has 4 combination (divider 4 ) of dihedral angles for example the case of inter-ring
> biphenyl torsion.
>
> do I have to fit the 4 dihedral angles simultaneously ?
>
> many thanks
> Fati
>
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--
Dr. Adrian E. Roitberg
Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Mon Oct 26 2015 - 12:00:04 PDT
