The TNT refinement package

Abstract

The TNT refinement package was created in the late 1970s and its development continued for about 25 years. Its design included many features not present in its contemporaries and allowed for the testing and addition of many novel tools during its lifespan. These include the implementation of stereochemical restraints to molecules in other asymmetric units (both bonded and non-bonded), space-group-optimized fast Fourier transforms, which allowed rapid crystallographic calculations, and a quick and easy method to model the scattering of bulk solvent, which allowed the use of low-resolution data in refinement. TNT is no longer being developed by its original authors but its code has been included in Global Phasing, Ltd's program Buster, where considerable improvements have been made.