Prediction of NMR chemical shift lineshapes from MD simulation data. Python code for the solution of the Block-McConnel equations.
General tool for the prediction of NMR lineshapes from MD simulation data.
Code for calculating lineshapes based on a MSM.
SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.