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ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.

Haochuan ChenHaohao FuXueguang ShaoChristophe ChipotWensheng Cai
Published in: J. Chem. Inf. Model. (2018)
Keyphrases
  • free energy
  • molecular dynamics
  • fixed point
  • belief propagation
  • image segmentation
  • upper bound
  • high performance computing
  • support vector
  • data analysis
  • lower bound
  • data collection