AMBER Archive (2006)

Subject: Re: AMBER: Error in reading RDC data

From: David A. Case (case_at_scripps.edu)
Date: Wed Sep 13 2006 - 16:44:14 CDT

On Wed, Sep 13, 2006, Lee, Young-Tae wrote:
>
> namelist reports error reading &align
>
> &align
> dcut=-1.0,
> freezemol=.false.,
> ndip=82,
> dwt=1.0,
> gigj=82*-3.1631,
> iscale=5,
> s11=-14.216,
> s12=18.575,
> s13=13.624,
> s22=2.8373,
> s23=-0.62598,
> dij=1.041,
> id(1)=30, jd(1)=31, dobs(1)= -2.85,
> id(2)=55, jd(2)=56, dobs(2)= 3.47,
> id(3)=103, jd(3)=104, dobs(3)= 2.26,
> id(4)=177, jd(4)=178, dobs(4)= 5.72,
> ......
> ......
> &end

(Please indicate which version of Amber you are using when reporting
problems.) If you are using Amber 8 or 9, you need to give dobsu and dobsl
(upper and lower bounds), not dobs. See p. 189 of the Users' Manual.
Also, I don't think "iscale" has been part of the align namelist since
Amber 6 or before...

In general, if namelist reports an error, check the names of your variables
agains the names in the "namelist" statement that corresponds to it (in this
case, in the Users' Manaual as mentioned above, or in
$AMBERHOME/src/sander/align.f.

....dac

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