Re: [AMBER] Water model

From: David A Case <>
Date: Fri, 18 Dec 2015 11:17:38 -0500

On Thu, Dec 17, 2015, jfliu wrote:
> Is there a three-site water model in Amber, which has
> Lennard-Jones parameters between oxygen and hydrogen ?

I think the answer is "no", although I might have missed one. It would not be
hard to implement this, however: if you have parameters that you like, and
which contain H--O (and presumably, H--H) LJ interactions, you could modify
existing 3-point models to include these terms. Be sure to use new atom
types, since HW and OW have special properties suitable for common water

...good luck....dac

(Real experts might be able to re-use the HW and OW atom types, but there are
subtleties involved that make this dangerous unless you have a good
understanding of how Amber handles conventional water models.)

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Received on Fri Dec 18 2015 - 08:30:03 PST
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