| <?xml version="1.0" encoding="UTF-8"?> |
| <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> |
| <pkgmetadata> |
| <herd>sci-chemistry</herd> |
| <maintainer> |
| <email>jlec@gentoo.org</email> |
| </maintainer> |
| <longdescription> |
| The program relax is a software package designed for the study of molecular |
| dynamics through the analysis of experimental NMR data. Organic molecules, |
| proteins, RNA, DNA, sugars, and other biomolecules are all supported. It |
| was originally written for the model-free analysis of protein dynamics, |
| though its scope has been significantly expanded. |
| |
| relax is a community driven project created by NMR spectroscopists for |
| NMR spectroscopists. It supports a diverse range of analyses: |
| |
| Model-free analysis - the Lipari and Szabo model-free analysis of NMR |
| relaxation data. |
| R1 and R2 - the exponential curve fitting for the calculation of the |
| Rx NMR relaxation rates. |
| NOE - the calculation of the steady-state NOE NMR relaxation data. |
| Consistency testing of multiple field NMR relaxation data. |
| RSDM - Reduced Spectral Density Mapping. |
| Frame order and N-state model - study of domain motions via the N-state |
| model and frame order dynamics theories using anisotropic |
| NMR parameters such as RDCs and PCSs. |
| Stereochemistry investigations. |
| </longdescription> |
| </pkgmetadata> |