[gmx-users] Is it still not possible trjorder to print out velocities and forces in trr trajectories? It would be really useful..

Juan José Galano Frutos juanjogf at gmail.com
Wed Nov 16 12:04:12 CET 2016

Thank you Mark:

That's a pitty!! I am not an informatician, is for that that I am not
trying to implement it, becasue probably I do it not through a good or
efficient code.
Anyway I've been able to solve my problem using g_select and make_ndx and
and very iterative bash scripts on each frame of my trajectories and then
paste them again in a new one with trjcat.
Finally mdrun -rerun on the new trr and g_energy et Voîla!!!

Thank you again Mark, hopefully someone with good programming skills want
to develop this functionality in trjorder on ahead. It would be really

Juan José Galano Frutos

Department of Biochemistry and
Molecular and Cellular Biology,
Faculty of Sciences,
University of Zaragoza
Pedro Cerbuna # 12, 50009
Zaragoza (Spain)
+34 976 76 28 06

Institute for Biocomputation and
Physics of Complex Systems (BIFI)
Mariano Esquillor, Edificio I + D - 50018
Zaragoza (Spain)

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