Your question is not very clear about your exact problem.
Enthalpy can be directly obtained in lammps
http://lammps.sandia.gov/doc/thermo_style.html
What you need to define...? It depends on your ensemble (NVE, NVT or NPT).
Thank you for your reply. We want to calculate enthalpy at temperatures 100K, 200K, 300K, 400K and 500K. Say for example, we have 120 identical molecules in our system. How do we define volume, in order to calculate enthalpy?. Mass of each atom in the molecule is given as the input.
if you know the density of the system, you can calculate volume from that for you number of particles and can perform NVT simulation. If you are not sure then you should go for NPT simulation. You need to give pressure as input.
in thermo_style, you can give option of enthalpy and this will directly give you the enthalpy at your given temperature and pressure .
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