Question about comm_mode

User discussions
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1

GROMACS version:2020.2
GROMACS modification: No

Dear all gmx users,
I found there are four options in the comm_mode setup in the mdp file,

  1. Linear, 2. Angular, 3. Linear-acceleration-correction and 4. None
    I have referred to the gmx manual and found each meaning, but I still have queations.
    I want to know, for the production run (NPT, NVT) simulation for ionic liquids or other electrolytes, the default option (Linear) is rational? Or what kind of system (situation) need to use the “Angular” option?

Thank you in advance!
Little-Ma

2

Angular COM motion removal is used for gas-phase (non-periodic) simulations, in which the molecule of interest rotates freely, which does not happen in a periodic system.

3

Thank you! ^_^ @jalemkul