[gmx-users] Can I calculate free energy of Tutorial 1 of Justin's tutorials?
jalemkul at vt.edu
Thu Sep 25 14:05:08 CEST 2014
On 9/25/14 1:42 AM, Batdorj Batsaikhan wrote:
> Dear gmx users,
> Can I calculate free energy of Tutorial 1 of Justin's tutorials?
Free energy of what? The system? I doubt you could ever get a reliable
estimate of that. The free energy code in Gromacs is set up to measure free
energy *changes* by transforming the Hamiltonian.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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