[AMBER] MD_Box_size_and_counterions_counting_general_rule

From: Antonio Amber Carlesso <antonio.amber.carlesso.gmail.com>
Date: Thu, 25 Oct 2018 13:54:55 +0200

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

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
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