Chapter 4: MD Example Flashcards

1
Q

MD Interactions

A
  • short-range repulsion: Pauli exclusion principle
  • mid-range attraction: dispersion
  • long-range: electrostatics
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2
Q

Lennard-Jones Potential

A
  • one of simplest ways to capture short- and mid-range interactions
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3
Q

Lennard-Jones Potential

(Graph)

A
  • min{VLJ(r)} = VLJ(21/6) = -ε
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4
Q

Lennard-Jones Potential

(Cut-off Distance)

A
  • cannot do infinite integral → introduce cut-off distance rc
    • typically rc = 2.5σ
    • use to shift potential so that VLJ(r>|rc) = 0
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5
Q

Simulation Units

A
  • reduced (dimensionless) units are useful → no rounding errors
  • For mechanical systen, need three independent units
    • e.g. mass, energy, length
      • addition of electrostatics requires fundamental charge eo
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6
Q

Law of Corresponding States

A

Using reduced units allows simulation of a class of systems, rather than specific example-systems

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