On Aug 2, 2011, at 6:11 PM, Maura Catherine Mooney <mmooney05.qub.ac.uk> wrote:
>
> Thanx for the speedy reply. When modeling cryst waters, is it best to use the triangular water model, where the two H's are bonded together?
Yes, it is best to treat all waters the same, as rigid, three-bond objects. All of the coomon water models (TIPx) require this. This isnwhybI asked how you had made your prmtop file.
...dac
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Received on Tue Aug 02 2011 - 20:00:03 PDT
