Re: [AMBER] CPPTRAJ: extracting the restraining forces

From: Daniel Roe <>
Date: Thu, 20 Sep 2018 11:45:32 -0400

Not directly, but you could calculate it based on the distances of the
atoms in your restraint and how you set up the restraint (what is r1,
r2, rk etc). For nmropt restraints your best bet is probably to use
the 'outxyz' &wt namelist variable to output the x y and z components
of the force to the DUMPAVE file - see the manual for full details.
Not sure you can do that for ntr restraints.

On Wed, Sep 12, 2018 at 9:03 AM Nikolay N. Kuzmich <> wrote:
> Dear Amber users and developers,
> please tell me how is it possible to extract the forces which keep certain
> atoms restrained.
> Kind regards,
> Nick
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Received on Thu Sep 20 2018 - 09:00:04 PDT
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