3、周期性边界条件.pptVIP

第一章 绪论 第一章 绪论 1.7 Model System and Interaction Potential Analysis of the Potential Energy 1.7.1 Effective pair potential for spherical molecules 1.7.1.1 Hard-sphere potential 1.7.1.2 Square-Well potential 1.7.1.3 Yukawa potential 1.7.1.4 Lennard-Jones potential Codes for calculating the total potential 1.7.1.5 Potentials for ions 1.7.2 potential for macromolecules Bonded potential Angle-bend potential Bond-stretch potential Torsion potential 1.8 Reduced Units Reduced unit----continue Reduced unit----continue 1.9 Simulation Box and Its Boundary Conditions 1.9.1 Simulation box 1.9.1 Simulation b