Enthalpy calculation

From: divya nayar (divya.alchemist_at_gmail.com)
Date: Thu Oct 28 2010 - 10:12:00 CDT

i am simulating (NVT) system of peptide+ water. I want to compute enthalpy
of this system. Will it be correct to do
H= U+PV and use the values of potential energy (is it correct to assume it
to be internal energy?), pressure and volume form the simulation data to
calculate H?
Please help.


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