[gmx-users] General Question about Simulated Annealing

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jul 16 18:15:19 CEST 2011

On 17/07/2011 2:13 AM, santhu kumar wrote:
> 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).

See manual 3.7


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