NOE Violations

abonvin abonvin at igc.phys.chem.ethz.ch
Mon Sep 30 03:26:56 EST 1996


>Dear xplor specialists:
>
>I am trying to find NOE violations for each NOE restraint in all structures.
>If I can read the atom name and sequence number from a NOE_table, I can use PICK
>to find the distance in the structure, then calculate the amount of violations.
>
>But I do not know how to read (or extract sequence number and atom name from)
>the NOE Table line-by-line using X-PLOR.  I would highly appreciate your helping me
>with this problem.
>
>
>Weixing Zhang, Ph.D.

I don't know of an option doing what you wish, but you can turn the problem
and easily print all NOE violations per structure. It's then up to you
to sort and count them. Just loop over your structures and use the print NOE
statement.

Alexandre

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