Hi,
The dihedral types supported can be listed by entering 'help
permutedihedrals' in a cpptraj interactive prompt:
<dihedral types> = alpha beta gamma delta epsilon zeta nu0 nu1 nu2
nu3 nu4 h1p c2p chin phi psi chip omega chi2 chi3 chi4 chi5
I just noticed that the dihedral types listed in the Amber manual are
a little out of date. The above list (from 'help') is the most
up-to-date one.
-Dan
On Fri, Oct 9, 2020 at 7:41 AM David Poole <thepoole.ucdavis.edu> wrote:
>
> Hello everybody. Is it possible to use the permute dihedral function for
> arbitrary dihedral angles or is it limited to only phi and psi? It would be
> nice to apply this for scanning side chain or ligand conformations in an
> autonomous fashion, unless there is another tool for this?
>
> Thanks kindly,
> David
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Received on Fri Oct 09 2020 - 06:30:03 PDT
