AMBER Archive (2005)

Subject: AMBER: dynamics

From: Germán Sciaini (gsciaini_at_qi.fcen.uba.ar)
Date: Sat Jan 08 2005 - 13:51:30 CST


Hi ambers users,

I am doing a dynamics of one iodide anion and 216 ammonia molecules. I am
using the keyword setBox ----- vdw to create the box. I would like to know
if the dynamics could carry out any problem when the iodide is at the edges
of the box (for instant, problems in the iodide´s solvation shell).
Is it better use the keyword solvateBox in order to put the iodide in the
box´s center?

Thanks in advance

G.

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