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gezelter |
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\begin{document} |
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\signature{J. Daniel Gezelter} |
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\date{\today} |
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\begin{letter}{ |
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Professor Toshiko Ichiye \\ |
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McGowan Chair in Chemistry \\ |
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Department of Chemistry \\ |
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Georgetown University \\ |
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37th and O Streets NW \\ |
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Washington, DC 20057-1227} |
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\opening{Dear Professor Ichiye:} |
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I am enclosing a manuscript titled ``{\bf On the structural and |
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transport properties of the soft sticky dipole (SSD) and related |
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single point water models}'' by Christopher J. Fennell and myself. We |
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are about to submit this manuscript for publication to {\it |
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J. Chem. Phys.}, but since it directly relates to your work on the SSD |
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model, I thought you should get a copy as soon as it was ready. |
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We started this work while picking a water model for use with a |
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point-dipolar model for phospholipid headgroups in membrane |
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simulations. In this manuscript, we detail work we've done to |
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reparameterize SSD in order to: |
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\begin{enumerate} |
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\item fix the densities while using SSD with the reaction field, |
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\item match the Head-Gordon x-ray data on water, and |
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\item keep the excellent transport behavior of the original SSD model. |
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\end{enumerate} |
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While we were doing our simulations to find good sets of parameters, |
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we stumbled across an interesting crystal structure that seems to be |
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the preferred crystal structure for the entire SSD family. You'll |
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find a picture of this structure in Fig. 12 in the manuscript. |
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Since your SSD model is an excellent choice for our membrane |
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simulations, we've added it as the default water model in our parallel |
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MD code. If you'd like to use any of our code or would like to see |
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any of the raw data that went into this manuscript please let us |
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know. I'd be happy to collaborate with you in any way. |
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If you have any questions or comments, I can be reached via email at: |
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gezelter@nd.edu, or by phone at (574) 631-7595. |
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\closing{Best regards,} |
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\end{letter} |
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\end{document} |
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