AMBER Archive (2005)

Subject: Re: AMBER: Scaling factor of NMR restraint

From: David A. Case (case_at_scripps.edu)
Date: Fri Oct 14 2005 - 10:00:01 CDT


On Fri, Oct 14, 2005, FyD wrote:
>
> We ran IGB=5, ntt=1 MD simulation using amber8 on SGI/Altix...
>
> If we use:
> &wt type='REST', istep1=0, istep2=2500000,
> value1=XXX, value2=1.0, /
> &wt type='REST', istep1=2500001, istep2=22500000,
> value1=1.0, value2=1.0, /
> &wt type='REST', istep1=22500001, istep2=25000000,
> value1=1.0, value2=0.0, /
>
> (1)
> &wt type='REST', istep1=0, istep2=2500000,
> value1=0.0, value2=1.0
> does not seem to work, i.e. in the sander ouput, we get:
> NMR restraints: Bond = 0.00 Angle = 0.000 Torsion = 0.000
> "Bond = 0.00" => always = 0.0 independently of the step number
>
> but (2)
> &wt type='REST', istep1=0, istep2=2500000,
> value1=0.1, value2=1.0
> seems to work...
> "Bond = Y.YYY" Y.YYY is not anymore = 0.000
>
> It is ok using "value1=0.1", but it is strange it does not work with
> "value1=0.0".

This sounds like the problem addressed by bugfix.48. Have you applied that
correction?

...regards...dac

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