The good, the bad and the user in soft matter simulations.

@article{WongEkkabut2016TheGT,
  title={The good, the bad and the user in soft matter simulations.},
  author={Jirasak Wong-Ekkabut and Mikko Karttunen},
  journal={Biochimica et biophysica acta},
  year={2016},
  volume={1858 10},
  pages={2529-2538}
}
Molecular dynamics (MD) simulations have become popular in materials science, biochemistry, biophysics and several other fields. Improvements in computational resources, in quality of force field parameters and algorithms have yielded significant improvements in performance and reliability. On the other hand, no method of research is error free. In this review, we discuss a few examples of errors and artifacts due to various sources and discuss how to avoid them. Besides bringing attention to… CONTINUE READING
Recent Discussions
This paper has been referenced on Twitter 5 times over the past 90 days. VIEW TWEETS

From This Paper

Figures, tables, and topics from this paper.
3 Citations
212 References
Similar Papers

Citations

Publications citing this paper.

References

Publications referenced by this paper.
Showing 1-10 of 212 references

L

  • T. Darden, D. York
  • Pedersen, Particle mesh Ewald — an N.Log(N…
  • 1993
Highly Influential
16 Excerpts

Computer Simulation of Liquids

  • M. P. Allen, D. J. Tildesley
  • Clarendon Press, Oxford
  • 1987
Highly Influential
4 Excerpts

Moleculardynamics with coupling to an external bath

  • H.J.C. Berendsen, J.P.M. Postma, W. F. Vangunsteren, A. Dinola, J. R. Haak
  • J. Chem. Phys. 81
  • 1984
Highly Influential
5 Excerpts

Similar Papers

Loading similar papers…