[gmx-users] Regarding creating a box around the molecule and neutralization of charge before EM and MD

S M Bargeen Turzo smbargeen.turzo.2016 at owu.edu
Fri Jul 21 15:58:29 CEST 2017

In order to do an energy minimization and md simulation is it a must to
create a box around your molecule of interest(whether it be a small or
macro molecule). If so can you please explain why?

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