[gmx-users] g_msd for many molecules

Justin Lemkul jalemkul at vt.edu
Thu May 2 00:00:30 CEST 2013

On 5/1/13 8:40 AM, George Patargias wrote:
> Hello
> I am trying to calculate the MSD of 8 molecules in a lipid bilayer with
> g_msd. If I include the atoms of all these 8 molecules as a single group
> in the index file, will g_msd calculate the MSD of the center of mass of
> them or it will average over all atoms?

The calculation considers all the atoms, not just their COM.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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