Physical Quantities in Molecular Simulation
State variables
- each variable has an associated “conjugate” variable
temperature ? energy (kT,E)
pressure ? volume (P,V)
chemical potential ? number of molecules (m,N)
- specification of state requires fixing one of each pair
- the dependent variable can be measured by the simulation
Configuration variables
- position, orientation, momentum of each atom or molecule
- energy, forces and torques
- time
Properties
- transport coefficients, free energy, structural quantities, etc.
Molecular model parameters
- characteristic energy, size, charge