Dear,
I want to calculate the enthalpy of vaporization, how can I get inter molecular energy ? or other method can be used here ?
Best regards,
yangchunwei
Dear,
I want to calculate the enthalpy of vaporization, how can I get inter
molecular energy ? or other method can be used here ?
the best way to go about problems like this is to
first review the published literature for studies on
systems similar to yours, check what methods
specifically are employed and then look carefully
through the documentation to see what options
or features can be used to solve your problem.
axel.
You can look at thermo_style enthalpy which calculates
the enthalpy for the entire system to see if that gives
you ideas.
Steve