Dear gmx friends,
I put a protein in a simulation box filled of water molecules and entered the
mdrun command. After the simulation, I found the protein near one of the edges
of the box and not in center. What is the problem? Anyone may suggest me?
Does it mean that the simulation is meaningless?
I expect the protein to stay in the center of box and goes unfold by passing
the time.
Thanks in advance
Sincerely,
Shima
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