I am finding Specific heat capacity (Cp) value for one system by using centered finite difference method. ie;
Cp = { H(p,T+e) - H(p,T-e)}/2e
So I compute Enthalpy using thermo-style and take the difference. But my doubt is If i run for N time steps, the enthalpy in thermostyle command is fluctuating. So I take the average. But the average value is different for N time steps and M time steps. And the same reflect on my validation experimental result. So, How can i overcome this issue?
Hi @ajputhoor,
This question is unrelated to LAMMPS and concerns basic statistical analysis of your data. I suggest you look into typical ways of estimating how good the estimation of a value is such as computing the standard error and performing simple statistics computation.
An introductory textbook I like on this topic is “Introduction to Error Analysis” from John R. Taylor. There are other good books and classes that you should easily find online.