Hi,
I calculated a graft of a flexible polymer grafted on a metal surface where the solvent was polar solvent. In calculating the solvent viscosity of the system under shear flow, nvt under minimization, npt controlled pressure, and Nose-Hoover temperature control were calculated. After that, I used the nve non-equilibrium ensemble to calculate the effective viscosity under shear flow, and the fix temp/rescale of Lammps software was used for temperature control. I have found on the Internet that Nose-Hoover thermostats and Langevin thermostats are mostly used. Do you have any suggestions in this regard?I’m a beginner in molecular simulation and I’m not sure how these specific hot baths differ.
1、Nose-Hoover
2、langevin
3、temp/rescale
4、berendson
Can anyone tell me how to solve it? Thanks in advance.
Regards,
Arya
This is a question that has nothing to do with LAMMPS and everything with how to do MD simulations properly. That makes it a topic for a discussion with your adviser or tutor.
All of these are very old algorithms and they are described in the documentation or in more detail in the referenced publications. There also is a lot of published literature and text book knowledge about thermostatting and its use in MD.
Never ever use fix temp/rescale for any “production” simulation. It is simple to implement, but crude and leads to bad results. It is only good for quick demonstrations.
Thank you for your reply. Your suggestions have effectively helped me solve the problem. I will continue to learn about hot bath in lammps manual and related simulation literature. Whether the results of a quick demonstration of the temp/rescale method can be used as a valid preliminary conclusion is consistent with the conclusions of other hot bath methods, such as the langevin thermostat.