Package: narupatools
Scivana Python LibrariesThis package contains code to help interact with molecular dynamics simulations running within theNarupa frameworkand being viewed withScivanaConversion FunctionsConversion functions from various MD packages to a Narupa FrameData are provided. These all take a set of fields, which
indicate which fields should be populated if availabe. This gives fine control over what is added to your frames, and
can help to avoid expensive calls such as accessing velocities or forces when not required.ASE AtomsOpenMM State/TopologyMDTraj Trajectory/TopologyMDAnalysis UniverseParticle Positions✔✔✔✔Particle Velocities✔✔❌❌Particle Forces✔✔❌❌Particle Masses✔❌❌❌Particle Elements✔✔✔✔Particle Names✔✔✔✔Particle Residues✔✔✔✔Particle Charges✔❌❌❌Particle Count✔✔✔✔Residue Names✔✔✔✔Residue Chains❌✔✔✔Residue Count✔✔✔✔Chain Names❌✔✔✔Chain Count❌✔✔✔Bond Pairs❌✔✔✔Bond Count❌✔✔✔Potential Energy✔✔❌❌Kinetic Energy✔✔❌❌Box Vectors✔✔✔✔ChangelogAll notable changes to this project will be documented in this file.The format is based onKeep a Changelog,
and this project adheres toSemantic Versioning.[0.1.0] - 2021-03-10ChangedInitial release of code
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might be different; for a GUI interface, you would use an "about box".You should also get your employer (if you work as a programmer) or school,
if any, to sign a "copyright disclaimer" for the program, if necessary.
For more information on this, and how to apply and follow the GNU GPL, seehttps://www.gnu.org/licenses/.The GNU General Public License does not permit incorporating your program
into proprietary programs.  If your program is a subroutine library, you
may consider it more useful to permit linking proprietary applications with
the library.  If this is what you want to do, use the GNU Lesser General
Public License instead of this License.  But first, please readhttps://www.gnu.org/licenses/why-not-lgpl.html.