sukesh chandra gain wrote:
Dear All,
I am running position restraint dynamics to restrain the atom positions
of the protein to restrict their movement in the simulation. Then, how
could there be any RMS deviation for the protein before and after the
position restraint dynamics run? (Although the deviation is very little).
Could you please explain why is the deviation?
You should read in the manual about how position restraints are implemented.
If you wanted zero RMS deviation in one of your observables, perhaps you
should re-think why you are running *dynamics*. :-)
Mark
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