[gmx-users] Enthalpy of Vaporization

[Rasoul Nasiri]

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.

Rasoul

==================================================

> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>