[gmx-users] Heat of vap

[David van der Spoel]

On 2011-03-30 21.22, Elisabeth wrote:
> 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)
do turn off all pbc and cutoff for that one.
>
> Thanking you all,
> Regards,
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se