[gmx-users] Diffusion coefficient water

Victor Rosas Garcia rosas.victor at gmail.com
Thu Aug 18 15:45:12 CEST 2016

The following paper may also be interesting.

"System-size corrections for self-diffusion coefficients calculated from
molecular dynamics simulations: The case of CO2, n-alkanes, and
poly(ethylene glycol) dimethyl ether" J. Chem. Phys. 145, 074109 (2016);

2016-08-18 8:35 GMT-05:00 Michael Shirts <mrshirts at gmail.com>:

> See the following paper
> (http://pubs.acs.org/doi/abs/10.1021/ct400109a) for some examples of
> diffusion calculations in GROMACS.
> The finite size correction for diffusion coefficients is something
> different than the long range energy corrections. A discussion of this
> (I can't vouch for all the details, I just googled) is here:
> http://pubs.acs.org/doi/abs/10.1021/jp0756247

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