Recent content by ab_kein

I've seen a lot of articles, where people calculate free Gibbs energy of system using several methods in some sense indirect methods, but I've never seen it is being calculated using its definition: $$ \Phi=U+pV-TS $$ Imagine a big MD system at its equilibrium in a box with periodic boundary...

It seems like I have understood the correlation function idea. The averaging type depends on property we have to study, so for relative distance averaging is performed by all particles. And in case of correlation for relative distance CF is turned into radial distribution function, so to...

I'm studying how to compute excess entropy in molecular dynamics (MD). I've found it is needed to compute the two-body correlation function (neglecting high-order terms), the details can be found, for example, in this article. So the definition of correlation function (CF for short) is ##C(t...