[gmx-users] com motion and position restraints may cause artifacts

[Christos Deligkaris]

dear all,

I installed gromacs 2020 and I now get the following message during
equilibration:

NOTE 1 [file nvt.mdp]:

  Removing center of mass motion in the presence of position
restraints  might cause artifacts

I do not recall seeing this with gromacs 2018. In which cases are
artifacts created? Is it now recommended to not remove the center of
mass motion during equilibration?

Best wishes,

Christos Deligkaris, PhD