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google-code-export / nmrrestrntsgrid

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Allow ambi for when xplor doesn't specifiy the segi #257

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
For e.g.

        61 2  4 DG H8   2 13 DA H1'  2.500     . 3.800 14.350 13.670 14.561 10.761  8 10  [*-*****+**]  1 

We get hi violations of 11 Ang. but that's because the original restraint 
needed to be interpreted as ambi between the chains.

assi (resi   4 and name H8   ) (resi  13 and name H1'  )  2.50  1.30  1.30 !

Wim, can you confirm that there isn't an easy setting for this yet and we'll 
trash the issue.

Original issue reported on code.google.com by jurge...@gmail.com on 27 Jul 2010 at 2:47

GoogleCodeExporter commented 9 years ago 
No easy setting at the moment, no... an option to do this would require some 
serious delving in the code.

Original comment by wfvran...@gmail.com on 27 Jul 2010 at 4:02

GoogleCodeExporter commented 9 years ago 
Thanks Wim, we're just trying to document this case.

Original comment by jurge...@gmail.com on 27 Jul 2010 at 5:45