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Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations

Celeste Sagui1, Pawel Pomorski, Thomas A Darden

  • 1Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA. sagui@unity.ncsu.edu

The Journal of Chemical Physics
|July 23, 2004
PubMed

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