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Auxiliary Programs

As mentioned above there exist numerous shell scripts and fortran programs designed to do specific tasks such as analysis of pathways, finding transition states for a given minimum or for a directory full of minima and calculating pathways for a transition state or a directory full of transition states. Some of these are now superceded from OPTIM.2.3 onwards by new keywords like PATH and CONNECT, which allow OPTIM to perform multiple stationary point searches in one call.



David Wales 2002-10-28