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