[gmx-users] adding counter ions

Erik Marklund 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.
Husargatan 3, Box 596,	75124 Uppsala, Sweden
phone:	+46 18 471 4537		fax: +46 18 511 755
erikm at xray.bmc.uu.se	http://xray.bmc.uu.se/molbiophys

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