Path Driving
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Introduction
The Path Driving method implemented in PMFLib is used to guide a molecular system along a predefined path in the space of collective variables. Such a path can represent, for example, an optimized reaction or transition pathway obtained by the string method. By driving the system along this path, PDRV makes it possible to explore structural changes associated with different positions on the path and to generate representative configurations for further analysis. The method is also useful for preparing initial restart files for individual beads of the string method before the actual path optimization is started, ensuring that the subsequent optimization begins from physically relaxed structures distributed along the desired transition route.