title: An efficient and extensible format, library, and API for binary trajectory data from molecular simulations.
abstract: Molecular dynamics simulations is an important application in theoretical chemistry, and with the large high-performance computing resources available today the programs also generate huge amounts of output data. In particular in life sciences, with complex biomolecules such as proteins, simulation projects regularly deal with several terabytes of data. Apart from the need for more cost-efficient storage, it is increasingly important to be able to archive data, secure the integrity against disk or file transfer errors, to provide rapid access, and facilitate exchange of data through open interfaces. There is already a whole range of different formats used, but few if any of them (including our previous ones) fulfill all these goals. To address these shortcomings, we present "Trajectory Next Generation" (TNG)--a flexible but highly optimized and efficient file format designed with interoperability in mind. TNG both provides state-of-the-art multiframe compression as well as a container framework that will make it possible to extend it with new compression algorithms without modifications in programs using it. TNG will be the new file format in the next major release of the GROMACS package, but it has been implemented as a separate library and API with liberal licensing to enable wide adoption both in academic and commercial codes.
authors.affiliation: Department of Theoretical Physics and Swedish e-Science Research Center, Royal Institute of Technology, Science for Life Laboratory, Box 1031, SE-171 21, Solna, Sweden.
authors.forename: Magnus
authors.initials: M
authors.lastname: Lundborg
authors.forename: Rossen
authors.initials: R
authors.lastname: Apostolov
authors.forename: Daniel
authors.initials: D
authors.lastname: Spångberg
authors.forename: Anders
authors.initials: A
authors.lastname: Gärdenäs
authors.forename: David
authors.initials: D
authors.lastname: van der Spoel
authors.forename: Erik
authors.initials: E
authors.lastname: Lindahl
mesh_terms: D015081:2-Naphthylamine / Q000031:analogs & derivatives / Q000737:chemistry; D000081:Acetamides / Q000737:chemistry; D000465:Algorithms; D000818:Animals; D001330:Electronic Data Processing / Q000592:standards*; D000431:Ethanol / Q000737:chemistry; D051663:Kv1.2 Potassium Channel / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D012260:Ribonucleases / Q000737:chemistry; D012984:Software; D015027:Zebrafish; D029961:Zebrafish Proteins / Q000737:chemistry
chemical_list: D000081:Acetamides; D051663:Kv1.2 Potassium Channel; C587608:N-acetylaladanamide; D029961:Zebrafish Proteins; D000431:Ethanol; D015081:2-Naphthylamine; D012260:Ribonucleases
keywords: API; compression; file format; molecular dynamics simulation