[gmx-users] peptide coming out of the box

priya priya priyaanand_27 at yahoo.co.in
Tue Mar 20 11:24:21 CET 2007

Dear all
 I started with 6 residue peptide simulation in water for 1ns. initially i placed the peptide in the center using the command editconf -c flag, but after MD peptide is coming out of the water box. I want to calculate the water molecules around it and peptide interactions with water.
 Is there an error running simulation.
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