complex-plane energy integration 复平面能量积分
Based on energy theory, a simple critical force calculation for pressed beam with variable cross sections is derived. It reduces the complex integration algorithm into a simple algebraic operation.
以能量原理为基础，推导出变截面压杆计算临界力的简便方法，把复杂的积分运算归结为一个简单的代数运算。
Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.
介绍了用分子动力学模拟与热力学积分法相结合 ，模拟蛋白质与配体的绝对结合自由能的方法 。
应用推荐