can you clarify what you need? Do you have a working simulation in Amber,
and just need to know the restraint format? or are you wanting to learn how
to do all of the simulation input?
section 29.1 of the Amber24 manual gives information on how to set up the
distance, angle and dihedral restraints.
also, have you looked at the tutorials at
https://ambermd.org/tutorials/?
They can help you get started.
On Tue, Feb 18, 2025 at 1:04 AM Devid Sahu via AMBER <amber.ambermd.org>
wrote:
> Dear users
> I am looking to simulate an organic molecule with 208 atoms and need to
> apply restraints on two dihedral angles to a value 180 . I have explored
> some online resources but still lack clarity on how to specify the angles,
> atoms, and force constants. Could someone briefly guide me on the script
> and submission process? Forgive me as I am new in this field.
>
> Many thanks!!
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Received on Tue Feb 18 2025 - 09:30:02 PST
