On 12/12/12 4:37 AM, dakoenig wrote:
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
topic?
I am especially interested in the calculation of the error bar.
This post will probably be helpful:
http://lists.gromacs.org/pipermail/gmx-users/2010-July/052512.html
If you need more information, you'll have to be more specific about what you
need to know. This topic isn't something about which one will find lots of
dedicated reference material; it really boils down to a single equation. Aside
from normal I/O routines, the rest of the code does the statistical analysis
(above). Of course, all the information you need to know is in the code ;)
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
