[AMBER] what is correct atom type descriptor to add binding-site water molecules in tleap

From: g t <sketchfoot.gmail.com>
Date: Thu, 2 Dec 2010 18:51:43 +0000


I'm trying to load a PDB in leap with three waters in the binding site. When
I set the atom descriptor to O, tleap adds the hydrogens. I just want to be
sure that O fills in the correct bond angles, etc for a water molecule. I
believe an earlier version of amber used an OW descriptor for water oxygens.

see: http://www.molvis.indiana.edu/app_guide/InsightII/amber.html

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Received on Thu Dec 02 2010 - 11:00:06 PST
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