第111页 Ch5-7

P111 The principal idea of importance sampling is to use a Monte Carlo procedure to generate a random walk in those regions of phase space that have an important contribution to the ensemble average.
P125 Often we are interested in the transformation of a crystal from one structure to another or even in the change of the shape of the crystalline unit cell with temperature or with applied stress. In such cases it is essential that the shape of the simulation box has enough freedom to allow for such changes in crystal structure without creating grain boundaries or other highly stressed configurations.
P139 The molecular dynamics technique is a scheme for studying the natural time evolution of a classical system of N particles in volume V. In such simulations, the total energy is a constant of motion.
The method is used in the Parrinello-Rahman scheme to simulate crystalline solids under conditions of constant stress [102, 103]. In this approach, both the volume and the shape of the crystal unit cell are allowed to fluctuate. As a consequence, the Parrinello-Rahman scheme is particularly useful for studying displacive phase transitions in solids.
P147 In the andersen approach to isothermal molecular dynamics simulation, constant temperature is achieved by stochastic collisions with a heat bath. Extend-lagrangian formulation.
P152 the thermodynamic friction coefficient

P189 In science, as in life, there is no such thing as a free lunch. ..This was the reason why, for the measurement of chemical potentials, the particle-removal method was not a viable alternative to the particle-insertion scheme. For instance, we could consider a change in the Hamiltonian of a system that does not change the free energy of the system.