Hi,

The output from FC looks fine.  I wonder if the error is in your XPLOR psf file.  Does XPLOR read in  other constraints written by FC?  Some topology files define the amide as H and other define it as HN.  You can add a line like

vector do (name="H") (name HN)

to your script to generate psf files to "correct" the psf file so that the nomeclature is consistent.  Alternatively, try another topology file that defines amides as HNs.  Another alternative is that FC can ask us if we want to define amides as H or HN.   

Hope that helps,

Justin 


On Thu, Apr 9, 2009 at 9:45 PM, Lalit Deshmukh <[log in to unmask]> wrote:
Hi,

The format converter output for NOE constraints ( for CNS/XPLOR-NIH) is
shown below:
===============================================================================
 ASSI {  183}
  (( segid "   A" and resid 5    and name  HN  ))
  (( segid "   A" and resid 4    and name  HN  ))

     4.059     1.012     1.012 peak   183 weight  1.00000E+00 volume
1.40098E+04 ppm1      8.425 ppm2      8.277
===============================================================================

Both XPLOR-NIH ( I am using 2.20) and CNS (1.21) give error messages with
this format.

%NOE-ERR: problem at   183     8.425     8.277
%NOESET-ERR: error in selection - no atoms spec.

The accepted format for XPLOR-NIH/CNS will be something like this:

===============================================================================
assign (resid   5 and name    HN) (resid   4 and name    HN) 5.0 1.0 1.0 !
(peak information, XPLOR/CNS will ignore everything after !)
===============================================================================

I, also, have tried using the option 'use one line per constraint item'
while exporting the constraints; but it still gives the same type of tbl
file as mentioned in the beginning.

Thanks,

Regards,
Lalit Deshmukh
University of Connecticut,
Storrs, CT 06269