If you just want to keep a constant temperature, NVT is enough. As you said, temp/rescale will bring some artifact. Fix NVE+ temp/rescale is another way to keep the system at a certain temperature.
Xiaopeng
If you just want to keep a constant temperature, NVT is enough. As you said, temp/rescale will bring some artifact. Fix NVE+ temp/rescale is another way to keep the system at a certain temperature.
Xiaopeng