[AMBER] R: Re: SHAKEH: Extra bond between hydrogen atoms of TIP3 water model

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From: Sadegh Faramarzi Ganjabad <safaramarziganjabad.mix.wvu.edu>
Date: Tue, 22 May 2018 15:59:21 -0400

David,

Thanks for replying. Those atoms are actually parts of a water molecule.
That's why I'm surprised, if AMBER allows an H-H bond why it gives that
error? Can't it be because in the original psf file those extra bonds
already exist?

Sadegh Faramarzi,
Research Assistant
West Virginia University, Department of Chemistry
Email:safaramarziganjabad.mix.wvu.edu
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Received on Tue May 22 2018 - 13:30:02 PDT