[gmx-users] General Question about Simulated Annealing

santhu kumar mesanthu at gmail.com
Sat Jul 16 18:13:02 CEST 2011

Hello all,

I have read many papers about using simulated annealing protocol along with
experimental data.
I have some questions about the protocol itself and would really appreciate
if some body clears it.

The general MD simulation gets the information about forces from FF and
starting with initial boltzmann distribution of velocities, the atom
velocities are updated using velocity verlet (or any other integrators). But
in the case of simulated annealing where there is change in temperature how
are the velocities updated? Are they determined everytime from the
temperature or are they updated by integrators(I know it cant be possible by
integrators as they dont have the information about change in temperature).

Thanks a lot for your time,
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