Path Driving: Difference between revisions
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=Introduction= | =Introduction= | ||
The Path Driving method implemented in PMFLib | The Path Driving method implemented in PMFLib guides a molecular system along a predefined path in the space of collective variables. Such a path can represent, for example, an optimised reaction or transition pathway obtained by the string method. By driving the system along this path, PDRV enables exploration of structural changes at different positions along the path and generation of representative configurations for further analysis. The method is also useful for preparing initial restart files for individual beads in the string method before the actual path optimisation begins, ensuring that the subsequent optimisation starts from physically relaxed structures distributed along the studied transition route. | ||
=Documentation= | =Documentation= | ||
Latest revision as of 10:18, 21 June 2026
Navigation: Documentation / Methods / Path Driving
Introduction
The Path Driving method implemented in PMFLib guides a molecular system along a predefined path in the space of collective variables. Such a path can represent, for example, an optimised reaction or transition pathway obtained by the string method. By driving the system along this path, PDRV enables exploration of structural changes at different positions along the path and generation of representative configurations for further analysis. The method is also useful for preparing initial restart files for individual beads in the string method before the actual path optimisation begins, ensuring that the subsequent optimisation starts from physically relaxed structures distributed along the studied transition route.