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ContactAngleCalculator: An Automated, Parametrized, and Flexible Code for Contact Angle Estimation in Visual Molecular Dynamics.

Yuxiang WangAlper KiziltasPatrick BlanchardTiffany R. Walsh
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • molecular dynamics
  • high performance computing
  • molecular dynamics simulations
  • scientific data
  • protein folding
  • source code
  • building blocks
  • load balancing
  • automated analysis
  • fluid flow