[gmx-users] Removal of global rotation/translation

George Patargias gpat at bioacademy.gr
Thu Jan 31 17:53:26 CET 2013

Dear Gromacs list

I would like to ask a question regarding the global rotation and
translation removal in GROMACS.

In my mdp file I use the following options:
; mode for center of mass motion removal
comm-mode                = Linear
; number of steps for center of mass motion removal
nstcomm                  = 10
; group(s) for center of mass motion removal
comm-grps                =

Are these options ensuring that global rotation and translation is removed
every 10 steps?

Is the trjconv command (as issued below) also removing global rotation and

trjconv -f traj_Total.xtc -s prod1.tpr -o rot+trans.xtc -fit rot+trans

In which case is the "-center" option in trjconv is used?



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