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

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


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
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Received on Tue May 22 2018 - 13:30:02 PDT
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