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(Car-Parrinello) molecular dynamics.

Philip S. HammondYudong WuRebecca HarrisTodd J. MinehardtRoberto CarJeffrey D. Schmitt
Published in: J. Comput. Aided Mol. Des. (2005)
Keyphrases
  • molecular dynamics
  • high performance computing
  • molecular dynamics simulations
  • protein folding
  • scientific data
  • fluid flow
  • active learning
  • parallel algorithm