energy jump between minimization and simulation

From: Eva Gonzalez Noya (
Date: Tue Feb 15 2011 - 18:06:25 CST


I found that when running a MD simulation after a minimization the
total energy suffers a jump when switching from the minimization to the
simulation run (the conf file I am using is copied at the end of this
message). In addition there two lines labeled with the same step number
(the last step of minimization and the first step of the simulation) and
the energy does not much for those neither (I am writing energies every
I am not rescaling velocities after the minimization. I am using a
constraining harmonic potential on the alpha carbons of the protein both
in the minimization and simulation runs (which I perform using a single
conf file).
Anyone can help with this issue?

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