[gmx-users] Can I calculate free energy of Tutorial 1 of Justin's tutorials?

[Justin Lemkul]

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

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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