On 3/7/18 6:24 AM, Faezeh Pousaneh wrote:
Dear Justin,

I have 2 questions regarding your tutorial on Carbon Dioxide in this link:

1- I see that in your simple simulation you use no boundary conditions,
pbc=no, should it be always so for this model?

2- You use
  comm-mode = angular,
is that necessary?

The simulation is a simple gas-phase system, which does not use PBC and hence requires angular COM motion removal.



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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