Thanks alot...
On Sun, 7 Feb 2021, 7:16 pm David A Case, <david.case.rutgers.edu> wrote:
> On Sun, Feb 07, 2021, Rinsha Chk wrote:
>
> >I am performing MD simulation on two isomers of azobenzene (no NMR
> >study), but during the simulation at 300K (upper limit temperature), the
> >cis-azobenzene become trans. Is there any way to fix the dihedral angle
> >during the simulation?
>
> Yes: dihedral angle (aka torsion) restraints are described as "NMR
> restraints", but may have nothing to do with NMR. See Section 26.1,
> "Distance, angle and torsional restraints" in the Amber 2020 Reference
> Manual.
>
> ...good luck....dac
>
>
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Received on Sun Feb 07 2021 - 06:00:07 PST
