[gmx-users] Enthalpy of Vaporization

Rasoul Nasiri nasiri1355 at gmail.com
Mon Oct 5 20:01:10 CEST 2015

On Mon, Oct 5, 2015 at 6:52 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

> On 10/5/15 1:50 PM, Pallavi Banerjee wrote:
>> Correct me if I am wrong, please. Ugas would be obtained from a simulation
>> of a single molecule in vacuum. And U liq would be the total potential
>> energy of the system (which is given by g_energy) minus the total bonded
>> potential energy (bonds+angles+dihedrals). Am I thinking right?
> No.  It's the actual potential energy.  You need the whole potential
> energy to account for flexibility in the molecule.
Hopefully FFs can do this because of the anharmonicity effects caused by
multi-structural effects (e.g., many coupling of torsions). This
scenario will be serious when T goes up.



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