RE: RE: A toy example of molecule aggregation to familiarize with LAMMPS software
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RE: A toy example of molecule aggregation to familiarize with LAMMPS software

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Hello mathowl@mathowl : The governing equations are from classical mechanics (Newton's 2nd law) and so you can write it in terms of Hamiltonian. Making the equations dimensionless has few advantages:

  • Firstly, numerical stability. less error accumulation and propagation in the dynamics.
  • So perhaps a minor effect on performance might be there. But I think I will have to check that.
  • Thirdly dimensionally reduced systems are convenient to deal for physicists and more general in nature. They can go to the required units via conversions.
@dexterdev: Hello @mathowl | Ecency