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 Some of these were superceded from OPTIM.2.3 onwards by new keywords like PATH and CONNECT, which allow OPTIM to perform multiple stationary point searches in one call. The Filthy_Phyllis program can be used to build up a connected database of transition states and local minima, and generally lives up to her name. PATHSAMPLE is a program that employs OPTIM to perform discrete path sampling calcualtions.[81,1]

David Wales 2017-09-25