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- <?xml version="1.0" encoding="UTF-8"?>
- <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
- <pkgmetadata>
- <maintainer type="project">
- <email>sci-chemistry@gentoo.org</email>
- <name>Gentoo Chemistry Project</name>
- </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>
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