Re: WSN: TIP3P diffusion (fwd)

• To: Water Science Network <water@gibbs.oit.unc.edu>
• Subject: Re: WSN: TIP3P diffusion (fwd)
• From: Water Science Network Administrator <wsn-adm@mmlds1.pha.unc.edu>
• Date: Mon, 9 May 1994 13:06:33 -0400 (EDT)

Sender: Dan Severance <dan@omega.chem.yale.edu>
Subject: Re: WSN: TIP3P diffusion

    Hi Jay,
> 
> Does anyone out there know of a calculation of the self-diffusion
> coefficient for TIP3P water?  (Jorgensen et al., J. Chem. Phys.
> 79(1983):296, give values for several models, but not TIP3P.)
> 
    Jonathan Essex at Oxford calculated it using AMBER.  (From his
  thesis) he obtained a value of 5x10^(-5)cm^2 s^(-1). (+/- 0.5)
  The above was a pure TIP3P water simulation with 513 water
  molecules, 20ps equil, 30ps averaging.  Julian Tirado obtained a
  value of about 4.8 at the edge of a box surrounding a protein, which
  is consistent with Jon's.  Julian's result was published in JACS,
  1990 (112) 2773.   (Both used H masses of 1amu)

    Dan

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