Hi!
Thanks for your reply. I guess I mean the atom name. I think I was getting
confused between the atom name and the atom type. thank you for clearing it
up. :)
Best regards,
GT
On 3 December 2010 03:41, case <case.biomaps.rutgers.edu> wrote:
> 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 Fri Dec 03 2010 - 09:30:03 PST
