Dear all, I intend to obtain vaporization heat per volume for a *pure alkane system*. Here is the steps I am taking. Please correct me.
1- Obtain total energy of system (kinetic+potential) and divide by number of molecules to obtain energy per mol of molecules. g_energy -f *.edr -nmol XXX 2- Obtain total energy of a single molecule (use pbc). 3- Subtract step 2 from step 1. 4- Divide by simulation box volume. My questions is: in step 2 : what should be the box size? The same size as in 1 or it does not matter? (step 1 is done for the actual denstiy) Thanking you all, Regards,
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