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 physical.
Thanks in advance.
Micholas D. Smith
Graduate Student
Drexel University
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.
Thanks in advance.
Micholas D. Smith
Graduate Student
Drexel University
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