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

From: case <>
Date: Thu, 2 Dec 2010 22:41:50 -0500

On Thu, Dec 02, 2010, g t wrote:
> 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'm not sure how you "set the atom descriptor". Amber has atom names (O for
oxygen and water) and atom types (OW for most water models). There is nothing
that we call "descriptors".

In any event, if you are concerned about the correctness of bond angles, etc,
why not just look at the output and see what you got?

...good luck....dac

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Received on Thu Dec 02 2010 - 20:00:02 PST
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