Steepest decent method

Thermodynamic properties. A molecular-dynamics simulation method (using a steepest decent method) with Stillinger-Weber potential is employed to optimize structures and to obtain the cohesive en-... 

A final variant on pathway methods is u.sed for PMF calculations, and derives from work on mapping the steepest decent low energy pathway between. selected conformation endpoints. The mapping is usually done in the gas pha.se, and then a PMF between the endpoints can be calculated by projecting the pathway onto conformational variables that are made appropriate functions of A. Alternatively, atomic coordinates tjiemselves can be made functions of A. This approach can help avoid problems in specifying a low energy pathway between endpoints for a PMF between endpoints that do not vary in a simple and obvious manner with selected internal coordinates. 

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