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

  title={The good, the bad and the user in soft matter simulations.},
  author={Jirasak Wong-Ekkabut and Mikko Karttunen},
  journal={Biochimica et biophysica acta},
  volume={1858 10},
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
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