AMBER: Scaling factor of NMR restraint

From: FyD <>
Date: Fri, 14 Oct 2005 16:28:24 +0200

Dear All,

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, /

&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

Regards, Francois

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Received on Fri Oct 14 2005 - 15:53:00 PDT
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