Dear all<br> <br> 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.<br> <br> Is there an error running simulation.<br> Regards<br> Priya<br> <p> 
        
        
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