Re: [AMBER] Fix the dihedral angle during the simulation

From: David A Case <>
Date: Sun, 7 Feb 2021 08:46:06 -0500

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

...good luck....dac

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Received on Sun Feb 07 2021 - 06:00:06 PST
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