For internal use
For internal use
2016.9.18
1. Pay attention to R2 calculate. (We can use excel and python but not the cov function in R.)
2. We can repeat the result in Dethoff's paper which means the measured energy is correlated with the calculated one.
3. The MD simulation has five steps: 1)Build model; 2)Minimize the energy; 3)Heat; 4)Equil; 5)Run.