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On 8/01/2011 12:56 AM, Micholas Smith wrote:
<blockquote cite="mid:fb7aff25136db.4d26d526@drexel.edu" type="cite">
<div style="font-family: 'Times New Roman'; font-size: 16px;">Hello
everyone,<br>
<br>
I've been performing some rather long simulations (400ns) of a
short peptide chain in explicit TIP4P water solvent using
opls-aa forcefield with ionic concentrations near 1M, and I am
finding a lot of "clustering" of my ionic species. Has anyone
else run into this type of problem? I am running NPT with a
temperature of 283K with berendsen coupling. For electrostatics
iI am using PME, which I have been told works welll with ions in
solution. The clustering of the ions reminds me of a
crystallization process, this just doesn't feel like it's
physical.<br>
</div>
</blockquote>
<br>
That's weird. What's your .mdp file?<br>
<br>
Mark<br>
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