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FragIt is a tool to generate input files for fragment based methods in quantum chemistry codes from any molecule. FragIt uses SMARTS to fragment molecules and the FragIt paper details the choice in style for the SMARTS patterns. FragIt was created out of a need to fast and reliably generate input files for fragment based methods because the input files tend to be difficult to manage by hand, especially for large systems such as proteins and polymers. You can always find the latest stable release of FragIt on Github.

Currently it supports the Fragment Molecular Orbital (FMO) method which is available in GAMESS. Additional support to generate input for the Molecular Fractionation with Conjugate Caps is included. New input generators for other formats can be added easily to enable your favorite method to take full advantage of FragIt.

The FragIt API is used in an assistant script for in the Polarizable Embedding method to help generate embedding potentials based on the Molecular Fractionation with Conjugate Caps principle.

Introduction

• How do I use FragIt?