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QXMD: An open-source program for nonadiabatic quantum molecular dynamics.

Fuyuki ShimojoShogo FukushimaHiroyuki KumazoeMasaaki MisawaSatoshi OhmuraPankaj RajakKohei ShimamuraLindsay BassmanSubodh TiwariRajiv K. KaliaAiichiro NakanoPriya Vashishta
Published in: SoftwareX (2019)
Keyphrases
  • molecular dynamics
  • open source
  • high performance computing
  • molecular dynamics simulations
  • scientific data
  • source code
  • data mining
  • case study
  • software engineering
  • protein folding