[gmx-users] Lamb-Protein

Justin A. Lemkul jalemkul at vt.edu
Thu May 3 17:45:42 CEST 2012

On 5/3/12 11:04 AM, francesco oteri wrote:
> Hi Justin,
> I have
> free-energy              = no
> in my .mdp file, but I still see this value in g_energy.
> It should be absent or always 1 while the values by g_energy are close to 1 but
> still fluctuating along the trajectory.
> So, can you explain me how the value is used by gromacs?

Sorry, what I said before was wrong.  I mistook the energy term.  It's actually 
related to temperature coupling and shows up when using Berendsen or V-rescale. 
  The actual term is defined in the original 1984 Berendsen coupling paper (eq 
10 and 11).



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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