Simulated Annealing by Molecular Dynamics Simulation in Cartesian Space

Simulated Annealing by Molecular Dynamics Simulation in Cartesian Space 

One major method for NMR structure calculation is based on numerically solving Newton s equation of motion in order to obtain a trajectory for the molecular system [59]. The degrees of freedom are the Cartesian coordinates of the atoms. In contrast to standard  

The classical dynamics of a system of n particles with masses nti and positions ri is governed by Newton s equation of motion, 

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