Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation
Shao Ming-Zhe1, Wang Yan-Ting2, Zhou Xin3, †
       

The gNPT simulation gives the almost constant value of the temperature in the middle of the phase-coexistence energy region as the phase transition temperature Tc = 0.619±0.003ε/kB for LJ model. Here the temperature as y axis is the calculated interior temperature of the system in the simulations, 1/S′(E), rather than an input parameter.