[gmx-users] ion jumping out of water box

גדעון לפידות glapidoth at gmail.com
Mon Jan 10 20:08:34 CET 2011

Hi all,
I have been running simulations of a soluble protein bound to a pair of
calcium ions. I have been running this simulation in 4 nano second
intervals. everything looks fine until the 14th nano second when one of the
ions just jumps out of the water box. pbc-mol does not correct the problem.
I am using gromac version 4.0.7,
Does anyone know what the problem could be?
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