I am kinda confused as I tried the heat of adsorption case in the tutorial directory and found "nan" for the value of the Enthalpy of adsorption. Any clue about what's wrong?
There is nothing wrong. Check and read the manual for the tutorial 8.1. Here, the enthalpy of adsorption at infinite dilution is computed from the total energies (and not from the fluctuation formula).
i meet the same question. I want to know how to calculate enthalpy of adsorption in this simulation.
I also encountered the same problem in the process of carbon dioxide adsorption by LTA4A molecular sieve containing Na ions. I checked the force field file and input file which taken from raspa's user manual ,but I did not solve the problem. So I would like to ask you how to solve it. I would appreciate it very much if you could reply to my questions.