[gmx-users] adding counter ions
erikm at xray.bmc.uu.se
Fri Jun 8 13:30:14 CEST 2007
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.
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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