[gmx-users] Enthalpy of Vaporization

Justin Lemkul jalemkul at vt.edu
Mon Oct 5 16:57:32 CEST 2015

On 10/5/15 10:53 AM, Pallavi Banerjee 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 ?

No, that's only part of it.

DHvap = <U gas> - <U liq>/Nmol + RT



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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