On the efficient and accurate short-ranged simulations of uniform polar molecular liquids

  title={On the efficient and accurate short-ranged simulations of uniform polar molecular liquids},
  author={Jocelyn Michelle Rodgers and Zhonghan Hu and John D. Weeks},
  journal={Molecular Physics},
  pages={1195 - 1211}
We show that spherical truncations of the 1/r interactions in models for water and acetonitrile yield very accurate results in bulk simulations for all site–site pair correlation functions as well as dipole–dipole correlation functions. This good performance in bulk simulations contrasts with the generally poor results found with the use of such truncations in nonuniform molecular systems. We argue that Local Molecular Field (LMF) theory provides a general theoretical framework that gives the… Expand
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  • Yng-gwei Chen, J. Weeks
  • Physics, Medicine
  • Proceedings of the National Academy of Sciences of the United States of America
  • 2006
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