[gmx-users] g_msd for many molecules
jalemkul at vt.edu
Thu May 2 00:00:30 CEST 2013
On 5/1/13 8:40 AM, George Patargias wrote:
> 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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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