psn417 / Molecular-Dynamics-Simulation

Sample codes for my book on molecular dynamics simulation

Source code and examples for my on-going book《分子动力学模拟》 (Molecular dynamics simulation)

To be published in the spring of 2024.

• chapter 1: Classical physics
• chapter 2: A simple MD program
• chapter 3: A linear-scaling MD program
• chapter 4: Emprical many-body potentials
• chapter 5: Machine-learned potentials
• chapter 6: Thermostat
• chapter 7: Barostat
• chapter 8: Static proeprties
• chapter 09: Transport proeprties
• chapter 10: PIMD

讨论群

• 读者可加入作者的 QQ 群： 887975816。
• 该群主要讨论分子动力学模拟中的算法和作者开发的 GPUMD 程序 (https://gpumd.org) 的使用。