[gmx-users] Re:genbox -shell

Wang Zhun wangzhun at pumc.edu.cn
Tue Nov 22 16:50:24 CET 2005

Hi, David,

I used -shell and PBC at the same time, but through ngmx I found the peptide chain in water had some amino acid residues exposed out of water which formed a sphere  after about 1 ns during MD simulation.
Should I increase the thickness of the water shell?

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