Fast geometry optimization with the FIRE minimizer
Geometry optimization is a fundamental step in many molecular modeling applications, used to produce stable, realistic structures which correspond to energy minima. Many algorithms have been developed for energy minimization, and we have just released a new SAMSON Extension that implements the FIRE minimizer described by Bitzek et al.: Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, and Peter Gumbsch, Structural Relaxation Made Simple. Physical Review Letters, Vol. 97, 170201 (2006) FIRE, which stands for Fast Inertial Relaxation Engine, is…