[gmx-users] Lamb-Protein

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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