The key to solving this problem lies at the momentum variable pη must obey a Boltzmann distribution, and one can achieve this by introducing more variables like in the Nose-Hoover chain (NHC) approach. 编辑于 2020-08-13 21:11 内容所属专栏 统计力学和量子动力学专题 订阅专栏...
Here a modification of the dynamics is proposed which includes not a single thermostat variable but a chain of variables, Nose--Hoover chains. The “new” dynamics gives the canonical distribution where the simple formalism fails. In addition, the new method is easier to use than an extension ...
但现在一般都用Nose-Hoover chain方法。你用lammps的Nose-Hoover chain方法一般没问题。
可能windows版的bug，换linux版再试 问题解决。是charmm-gui出的文件有bug。我用sob老师在培训班上教的...
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...
Simple reversible molecular dynamics algorithms for Nose´-Hoover chain dynamics. Journal of Chemical Physics 1997; 107:9514-9526.Jang, S., Voth, G.A., 1997. Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics. J. Chem. Phys. 107, 9514-9526....
nhchainlength reset to 1”，这个意思就是说我用的是Nose-Hoover热浴而不是Nose-Hoover chain对吧？
we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocit... A Albaugh,O Demerdash,T Head-Gordon - 《Journal of Chemical Physics》 被引量: 8发表: 2015年 Nonlinear Regimes in Thermostats of Bere...
The frequency distribution of the Nosé—Hoover-chain is broad enough to handle the energy dependent force scaling factor over a wide potential energy range, when three independent Nose-Hoover thermostats corresponding to the three orthogonal directions are attached to each particle. The performance of...