[gmx-users] Calculating the center of mass of a molecule

Justin A. Lemkul jalemkul at vt.edu
Sun Mar 11 23:07:48 CET 2012

Andrew DeYoung wrote:
> Hi,
> I am afraid that this is a silly, easy question.  But, when I search around,
> I cannot seem to find the answer.  I am sorry to bother you.
> My question is, is there a Gromacs utility to calculate the center of mass
> of a molecule?  For example, I would like to see how the x, y, and z
> positions of the center of mass of a particular molecule vary over time.
> g_dist computes the distance and distance vector between the center of
> masses of 2 groups, but I would like the centers of masses themselves, not
> the vector between them.

g_traj -ox -com



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


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