[gmx-users] diffusion coefficient

Omer Markovitch omermar at gmail.com
Wed Feb 10 13:05:41 CET 2010

10 ps is too short of a trajectory, even for such a large system (for pure
water it is considered large). i would guess that it is a typing-error and
you ran for 10 ns?

On Wed, Feb 10, 2010 at 11:05, Amit Choubey <kgp.amit at gmail.com> wrote:

> I use a box of volume 6x6x6 nm^3 which has 7161 water molecules. I
> equilibriate the system for a ns and then run for additional 10 ps for
> analysis. Here are some of the numbers that i get
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