PyFrag--Streamlining your reaction path analysis.
The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential energy surfaces more transparent and user-friendly. PyFrag also automates the analysis of reaction paths in terms of the extended activation strain model of chemical reactivity.
Zeist
Willem-Jan Van
WJ
Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.
Guerra
Célia Fonseca
CF
Bickelhaupt
F Matthias
FM