[lammps-users] Value in lj units

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1

Dear all,

Will anyone tell me the relationship between the values in lj units and the values in metal values?

  • distance: sigma =? Angstroms
  • time: tau =? picoseconds
  • mass: one =? grams/mole
  • velocity: sigma/tau =? Angstroms/picosecond
  • force: epsilon/sigma =? eV/Angstrom
  • temperature: reduced LJ temperature =? degrees K
  • pressure: reduced LJ pressure =? bars

Thank you!

Bets ragards,
Damien
2008-03-26

2

Damian:

There is no fixed conversion formula: LJ units are dimensionless, and are usually selected so that the well depth epsilon and interparticle distance sigma are the “characteristic” scales. For each different atom, sigma and epsilon vary, so you’ll need to figure out what those values are, and then you can work out what the units are accordingly.

–AEI