[gmx-users] Diffusion coefficient water

[Victor Rosas Garcia]

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);
http://dx.doi.org/10.1063/1.4960776


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
>
>