[gmx-users] g_msd additional information

dakoenig koenig at itt.uni-stuttgart.de
Wed Dec 12 10:37:53 CET 2012

Dear GROMACS Experts,

I am using GROMACS to simulate the self-diffusion coefficient of a wide
range of pure systems (e.g. alkanes).

Unfortunately the information given in the manual regarding g_msd and its
exact calculation in GROMACS is insufficient for me.

Does somebody got some idea of papers/additional information/books for this

I am especially interested in the calculation of the error bar.

Thank you!

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