[gmx-users] Removal of global rotation/translation
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
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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