Hi,
I did a 10 ns explicit water (octagonal box) PME NPT simulation after a 20 ps PME NVE equilibration. I noticed the water molecules expanding beyond the initial octagonal box, and remaining as spherical droplet of water with the protein molecule in the centre. The volume remains more or less constant. Is this normal ?
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Received on Fri Aug 02 2013 - 02:30:02 PDT
