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Molecular arrangement and fringe identification and analysis from molecular dynamics (MAFIA-MD): A tool for analyzing the molecular structures formed during reactive molecular dynamics simulation of hydrocarbons.

Khaled Mosharraf MukutSomesh RoyEirini Goudeli
Published in: Comput. Phys. Commun. (2022)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • protein folding
  • molecular structures
  • fluid flow
  • three dimensional
  • data analysis
  • response time
  • computing resources