[gmx-users] FE-calculation at lambda=0

reich at mpikg.mpg.de reich at mpikg.mpg.de
Thu Oct 19 11:51:16 CEST 2006

Dear Gromacs-Users,

I have performed a simulation with the option free-energy = yes and
init-lambda = 0. I have expected this to give me the same trajectory as
the one I got for the option free-energy = no (using the same starting
conformation and the same mdp-file otherwise). However, if I calculate
RMSDs between corresponding conformations from the simulation with
free-energy = yes and the simulation with free-energy = no I get values up
to 0.3nm. Does anyone have an idea what went wrong?
Both simulations were run with Gromacs 3.3.1.
I have attached my mdp-file in case I made a mistake in there.


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