[gmx-users] Heat of vap

[Elisabeth]

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,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110330/47fd8ce2/attachment.html>