[gmx-users] PME question
lindahl at stanford.edu
Wed Jun 19 04:54:37 CEST 2002
Hank deHaan wrote:
>Thanks very much for your reply,
>it helps to clarify the situation greatly
>Any chance of elaborating on the strange effects
>of charges moving across box boundaries?
Well, imagine you have a charge -1 in the center of the box, and +1 next
to one of the box sides. This will give you a net dipole
in the system. Now, if the +1 charge moves across the box boundary and
reappears on the other side the dipole will suddenly have
the opposite direction after a discrete instantaneous jump.
Ideally, you should use a box that is large enough so you don't have to
consider effects on the scale of the box of course....
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