How can we remove translational motion in a specific group?

User discussions
1

GROMACS version: 2022.5
GROMACS modification: No

I am removing the centre of mass motion of a specific group in my system (not the entire system). I want to refrain from using freezegrps or posres for a specific reason I want to investigate, where the bond and angle vibrations are taken care of, while the overall group doesn’t translate during the simulation.

Under this case, I want to set the velocity of all atoms in that particular group to be zero initially (at t = 0), so that the COMM removal keeps it close to zero at all cases.

Is there a best strategy to implement this?

2

COMM removal allows application to a (single) sub-group of atoms in the system.