[gmx-users] Re: g_velacc

Vitaly Chaban chaban at univer.kharkov.ua
Sun Aug 31 10:28:18 CEST 2008

> No special reason, just mundane ones: computing the diffusion constant
> through mean square displacement is easier in terms of convergence.

But it is not applicable in the anisotropic systems, for example in
ones with spatial confinements present... :)

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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