AMBER Archive (2006)

Subject: AMBER: Error in reading RDC data

From: Lee, Young-Tae (youngtae.lee_at_vanderbilt.edu)
Date: Wed Sep 13 2006 - 15:09:42 CDT

Hi,

I am trying to use RDCs for structural refinement. First I am trying to minimize structures after CYANA calculation. Amber does not read my RDC file.

---------------->
 Alignment info will be read from file: RDC.dimer
 Here are comments from the alignment input file:
  
 namelist reports error reading &align
----------------<

My RDC file is following.

---------------->
 &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
----------------<

What could be a problem in the file?

Thanks,
Young-Tae

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