[gmx-users] COM removal note

[Michele Pellegrino]

Hi,


I am running some MD simulation using position restraints and turning-off centre of mass removal (comm-mode = None in the .mdp file).

However, GROMACS 2020 still tell me with a note that 'removing center of mass motion in the presence of position restraints might cause artifacts'.

So, is this note triggered by the use of restraints alone (so everything is fine), or am I doing something wrong (i.e. comm-mode = None? is not the right option for disabling com motion removal)?

If it's the former case I believe it would be more user-friendly not to show the note in case the simulation involves position restraints AND no com motion removal.


Thanks.


Regards,

Michele