Not for the sake of the PME, since your system has no net charge.
However, there a few papers out there discussing the need for
counterions for proper folding and such.
/Erik
8 jun 2007 kl. 13.11 skrev OZGE ENGIN:
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?
Thanks in advance!
Ozge Engin
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_______________________________________________
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
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