[gmx-users] Printing only center of mass of during simulation

Justin Lemkul jalemkul at vt.edu
Mon Nov 26 15:49:32 CET 2018

On 11/22/18 6:39 AM, Sudarshan Behera wrote:
> Hello Gromacs Users,
>   I wanted to know if there is any way to print only the *centre of mass* of
> a user defined group(instead of all the x,y,z coordinates) during
> simulation run (mdrun).

There is no such feature. You can extract this information after the 
fact from the trajectory using gmx traj -ox -com.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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