[gmx-users] negative diffusion constant by g_msd -mol option

m-hatake at jaist.ac.jp m-hatake at jaist.ac.jp
Wed Jan 10 16:07:02 CET 2007

Hello all,

I calculate diffusion constant for each individual molecule
using g_msd and -mol option.
There are some negative values in the output file.
Diffusion constant is always positive value, isn't it?
I don't know how negative value is calculated.

I am using gromacs 3.2.1.

give me some advice, please.

Thanks in advance.

Masaomi Hatakeyama
Knowledge Science, JAIST

More information about the gromacs.org_gmx-users mailing list