[gmx-users] Enthalpy of Vaporization
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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