OZGE ENGIN wrote:
Hi all,

My peptide contains two adversely charged residues. I use PME option for the 
investigation of electrostatic interactions within my system. The total charge 
of the box must be neutral. Since the system contains adversely charged 
residues, is it still necessary to add counter ions into the system?

"adversely charged" doesn't mean the same thing as "oppositely charged" :-)

While overall periodic cell neutrality has been achieved here, you will still have separated charges that will attract each other, potentially distorting your equilibrium state. In a real system, each of these residues would likely have a counter-ion present closer than the other residue - but of course you know how far apart these residues are, don't you?

Mark
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