[AMBER-Developers] Warning: Close contact

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Thu, 23 Sep 2010 04:22:43 -0400


tleap's close contact warning emits the distance squared:
Warning: Close contact of 1.922226 angstroms between .R<PQQ 1>.A<O9B 23> and .R<PQQ 1>.A<H5 29>
The actual distance is 1.3864 which equals sqrt(1.922226).

Did this fall through the cracks or is it a known legacy preference ?

Browsing the sleap source, it looks like sleap's new check function
emits the actual distance.
So now seems like a good time to correct tleap regardless of its history.


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Received on Thu Sep 23 2010 - 01:30:03 PDT
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