Simulations of membranes and other interfacial systems using P2(1) and Pc periodic boundary conditions.

@article{Dolan2002SimulationsOM,
  title={Simulations of membranes and other interfacial systems using P2(1) and Pc periodic boundary conditions.},
  author={Elizabeth A. Dolan and Richard M. Venable and Richard W. Pastor and Bernard R. Brooks},
  journal={Biophysical journal},
  year={2002},
  volume={82 5},
  pages={2317-25}
}
We demonstrate the ease and utility of simulating heterogeneous interfacial systems with P2(1) and Pc periodic boundary conditions which allow, for example, lipids in a membrane to switch leaflets. In preliminary tests, P2(1) was shown to yield equivalent results to P1 in simulations of bulk water, a water/vacuum interface, and pure DPPC bilayers with an equal number of lipids per leaflet; equivalence of Pc and P1 was also demonstrated for the former two systems. P2(1) was further tested in… CONTINUE READING

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