On 3/10/18 12:31 PM, Amin Rouy wrote:
Thank you Justin.
What if we do not know the phase of the final result? of if we are in 2
phase region (gas-liquid)
If you're applying PBC you have to use linear as your comm-mode (grompp
will fail otherwise, so that's a pretty good hint).
-Justin
On Sat, Mar 10, 2018 at 6:25 PM, Justin Lemkul <jalem...@vt.edu> wrote:
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
simulations.
-Justin
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303 Engel Hall
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Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
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