Optimal position of solute for simulations

  title={Optimal position of solute for simulations},
  author={Mihaly Mezei},
  journal={Journal of Computational Chemistry},
It is shown that, by optimizing the placement of a solute in a solvent droplet or in a periodic simulation cell, the number of solvent molecules can be reduced without affecting the quality of the simulation. Q 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 812]815, 1997 

From This Paper

Figures, tables, and topics from this paper.
12 Citations
2 References
Similar Papers


Publications citing this paper.
Showing 1-10 of 12 extracted citations


Publications referenced by this paper.
Showing 1-2 of 2 references

Information Q., CCP5

  • M. Mezei
  • Daresbury Lab, 37,
  • 1993
1 Excerpt

Numerical Recipes

  • W. H. Press, B. P. Flannery, S. A. Teukolsky, T W.
  • Vetterling,
  • 1989

Similar Papers

Loading similar papers…