AMBER Archive (2008)

Subject: Re: AMBER: NMR restraints

From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 28 2008 - 10:20:53 CDT

On Mon, Apr 28, 2008, Ilyas Yildirim wrote:

> &wt type='REST', istep1=0,istep2=50000,value1=1.0,
> value2=1.0, /

The above lines are default values, so they really don't have any effect.

>
> >From step=0 to step=50000, the REST is set to 1. In the output file, for
> steps > 50000, I still see RESTRAINT energies. Is this normal? Thanks.

Yes. The default values for restraints is to scale them by 1.0 (i.e. not do
anything to them). If you wish to turn the restraints off after a certain
step, you need to set value1/value2 to 0.0.

...dac

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