MDTraj: a modern, open library for the analysis of molecular dynamics trajectories
MDTraj: a modern, open library for the analysis of molecular dynamics trajectories
Summary: MDTraj is a modern, lightweight and efficient software package for analyzing molecular dynamics simulations. MDTraj reads trajectory data from a wide variety of commonly used formats. It provides a large number of trajectory analysis capabilities including RMSD, DSSP secondary structure assignment and the extraction of common order parameters. The package has a strong focus on interoperability with the wider scientific Python ecosystem, bridging the gap between molecular dynamics data and the rapidly-growing collection of industry-standard statistical analysis and visualization tools in Python. Availability: Package downloads, detailed examples and full documentation are available at http://mdtraj.org. The source code is distributed under the GNU Lesser General Public License at https://github.com/simtk/mdtraj.
McGibbon Robert T.、Herrigan Matthew P.、Swails Jason M.、Pande Vijay S.、Wang Lee-Ping、Lane Thomas J.、Beauchamp Kyle A.、Hern¨￠ndez Carlos X.、Schwantes Christian R.
Department of Chemistry, Stanford UniversityDepartment of Chemistry, Stanford UniversityDepartment of Chemistry, Rutgers UniversityDepartment of Chemistry, Stanford University||Biophysics Program, Stanford UniversityDepartment of Chemistry, Stanford UniversityDepartment of Chemistry, Stanford UniversityComputational Biology Program, Sloan-Kettering InstituteBiophysics Program, Stanford UniversityDepartment of Chemistry, Stanford University
分子生物学生物科学研究方法、生物科学研究技术计算技术、计算机技术
McGibbon Robert T.,Herrigan Matthew P.,Swails Jason M.,Pande Vijay S.,Wang Lee-Ping,Lane Thomas J.,Beauchamp Kyle A.,Hern¨￠ndez Carlos X.,Schwantes Christian R..MDTraj: a modern, open library for the analysis of molecular dynamics trajectories[EB/OL].(2025-03-28)[2025-05-25].https://www.biorxiv.org/content/10.1101/008896.点此复制
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