与nose-hoover chain相结合，循环直至得到的受限因子能够使nose-hoover chain操作后的粒子间位置满足键长...
dftb+中Nosé-Hoover chain thermostat sampling an NVT ensemble,其参数的物理意义我不太懂,将手册中的话放在这里,等待高手指教~~ CouplingStrength[Frequency]: Frequency of oscillation of the thermostatting particles . This is typically related to the highest vibrational mode frequency of the system.(这个参...
求各位大神朋友帮忙介绍一下分子动力学中“Nose-Hoover扩展方法”的产生背景和得出思路！最好全面一点！