Similar to 原子位置の二乗平均平方根偏差

Møller–Plesset perturbation theory

Morse/Long-range potential

Monte Carlo method

Force field (chemistry)

Ribbon diagram

List of quantum chemistry and solid-state physics software

Clemens C. J. Roothaan

Rosetta@home

World Association of Theoretical and Computational Chemists

OPLS

Andersen thermostat

Anton (computer)

Implicit solvation

Car–Parrinello method

Periodic boundary conditions

CHARMM

Nosé–Hoover thermostat

Flying ice cube

Verlet integration

Berendsen thermostat

Poisson–Boltzmann equation

Parallel tempering