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Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5.

Mark James AbrahamJill E. Gready
Published in: J. Comput. Chem. (2011)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • fluid flow
  • database
  • data streams
  • protein folding
  • finite element method