Re: [AMBER] is it possible strip off restrain linearly?

From: Jason Swails <>
Date: Fri, 13 Apr 2012 18:26:37 -0400

If it is possible, it would be done via the NMRopt facility. This is
detailed in the Amber manual. I believe there is a section for controlling
restraints, but I don't know if they are the cartesian restraints (which is
what you want), or the NMR restraints themselves (which would be of no help
to you). You could always experiment to find out.


On Fri, Apr 13, 2012 at 2:28 PM, Albert <> wrote:

> Hello:
> I am wondering is possible strip off the harmonic restrain during
> equilibration step linearly? eg:
> we equilibrate our system by NPT over 10 ns with
> initial force constant on backbone 10 kcal/mol.A^2
> end force constant on backbone is 0 kcal/mol.A^2
> and the force constant was gradually stripped off linearly during this
> 10 ns period.
> thank you very much
> best wishes
> Albert
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Fri Apr 13 2012 - 15:30:04 PDT
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