[gmx-users] Enthalpy of Vaporization

[Rasoul Nasiri]

This non-zero value becomes quite significant if you are dealing with
highly flexible molecules -

Internal molecular dynamics effects are different in the gas and liquid
phases.


Rasoul

On Mon, Oct 5, 2015 at 3:53 PM, Pallavi Banerjee <
pallavisept at students.iiserpune.ac.in> wrote:

> Hello Users,
>
> I need to calculate the cohesive energy for my system, for which the
> enthalpy of vaporization is needed. Am I right to assume that just the
> non-bonded interaction energy (potential energy) is required to calculate
> the enthalpy of vaporization ?
>
> Many Thanks!
>
> -Pallavi Banerjee
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