Mark.Abraham at anu.edu.au
Fri Jan 7 23:43:33 CET 2011
On 8/01/2011 12:56 AM, Micholas Smith wrote:
> Hello everyone,
> 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
That's weird. What's your .mdp file?
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