Hi all,
Is there any general rule to follow regarding the size of the box compared
to the molecular object(s) investigated?
I realized that 10 Å box for a protein-ligand simulations sometimes seems
to be a small box
In addition, counterions that should be added to reflect “physiologic
condition”..
Is there any general rule when it is reasonable to substract the volume of
the solute from the overall volume and when the volume of the solute can be
neglected in the overall counterions calculations?
looking forward to receive your view!
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Received on Thu Oct 25 2018 - 05:00:01 PDT
