I would like to equilibrate a system of amorphous SiC bulk at 300K for hundreds of ps. I used the command " fix 1 all npt 300.0 300.0 0.01 xyz 1.0 1.0 0.2 drag 0.7". Although the variety of temperature was in the range of 10K, the pressure fluctuated with thousands of bars. I tried to replace the p-style “xyz” with “aniso”, it yet didn’t work. Is it the problem about the Pdamp? How to choose a proper Pdamp?
Another question is about the uniaxial tension. I think it’s a non-equilibrium dynamic simulation, isn’t it? I want to use the command" fix deform" without controlling the pressure of z axis, provided that the extension is along with z axis. Should I add the term" rmap v" at the end? And another temperature compute " compute temp/deform" needs to be applied? Finally, the component of pressure tensor Pzz is the true stress of z axis?
Thanks a lot!