[gmx-users] Comm-mode

Justin Lemkul jalemkul at vt.edu
Sat Mar 10 18:25:40 CET 2018

On 3/10/18 12:17 PM, Amin Rouy wrote:
> Dear Gromacs people,
> I have a question please.
> In which condition we must use center of mass removal? Is that optional or
> necessary?

Typically necessary.

> and how to know which mode (linear or angular) is better for our
> simulations?

Linear is only for condensed-phase systems, angular is only for vacuum 



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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