[gmx-users] which tool returns vectors?

Justin Lemkul jalemkul at vt.edu
Tue Apr 23 19:11:20 CEST 2013

On 4/23/13 9:27 AM, Steven Neumann wrote:
> Dear Users,
> Does any one know which command is capable to return the vector of a
> specified group of 2 atoms (e.g. C=O in protein) over the simulation time?

Not directly, but you can probably use g_traj and post-process the coordinate 



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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