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
--
========================================
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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