Enthalpy calculation

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

Hi,
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.

Thanks,
Divya

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