PyFrag

The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package which facilitates routine explorations and analyses (in terms of user-defined fragments) of one- or multidimensional potential energy surfaces with the Amsterdam Density Functional (ADF) package. PyFrag enables in particular a user-friendly analysis of reaction paths in terms of the extended Activation Strain model of chemical reactivity.

Downloads and documentation can be found at www.few.vu.nl/~wolters/pyfrag