Hi everyone,

I want to calculate the chemical potential of a system using molecular dynamics so that I can calculate how it will interact with gases.  However I am unclear as to how to go about getting this specific quantity using molecular dynamics.  It does not appear to be able to be calculated through the Analysis dialogues. 

In principal how does one go about calculating chemical potential from an MD simulation?  If I can get an algorithm for processing the trajectory file I can probably create a program in MaterialsScript to calculate it.

Thanks.

Brad.