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

Typically necessary.

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

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



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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129


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