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Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks.

Jing HuangJustin A. LemkulPeter K. EastmanAlexander D. MacKerell Jr.
Published in: J. Comput. Chem. (2018)
Keyphrases
  • force field
  • molecular dynamics simulations
  • graphics processing units
  • active contours
  • active contour model
  • image sequences
  • image analysis
  • fine grained
  • gradient vector flow