[gmx-users] Enthalpy of Vaporization
jalemkul at vt.edu
Mon Oct 5 19:52:55 CEST 2015
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.
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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