[gmx-users] Diffusion coefficient water

Michael Shirts mrshirts at gmail.com
Thu Aug 18 15:35:04 CEST 2016

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:

On Thu, Aug 18, 2016 at 6:37 AM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> Hi,
> I would also consider using a pressure-coupling algorithm that isn't known
> to create the wrong velocity distribution.
> Mark
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