Published September 4, 2017 | Version 1.9.0
Software Open

mdtraj/mdtraj: MDTraj 1.9

Authors/Creators

  • 1. D.E. Shaw Research
  • 2. Stanford University
  • 3. Counsyl
  • 4. Lutron Electronics, Inc.
  • 5. @pandegroup
  • 6. CMB group - Free University Berlin
  • 7. DeepMile Networks
  • 8. Vanderbilt University
  • 9. Memorial Sloan Kettering Cancer Center
  • 10. SLAC National Accelerator Lab
  • 11. Schrödinger
  • 12. Stanford & Genentech
  • 13. Ghent University
  • 14. @choderalab
  • 15. Free University Berlin
  • 16. Chodera Lab // MSKCC
  • 17. Washington University School of Medicine in St. Louis
  • 18. San Diego Supercomputer Center

Description

  • [xtc] approx_nframes returns at least one (#1265)
  • Make compute_directors user-facing (#1260)
  • Add differentiable contacts option (#1247)
  • Remove link to forum (#1237)
  • Skip renumbering if no bonds in mol2 (#1238)
  • Add a bunch of Van Der Waals values (#1174)
  • [geometry] Fix compatibility with old visual studio for Python 2.7 (#1233)
  • Implement compute_average_structure (#1221)
  • Fix import of load_stk (#1231)
  • Fix bugs in load with atom_indices and frame args (#1227)
  • Fix conda test running (#1228)
  • Amber restart file convention (#1223)
  • Install path for zlib on linux too (#1208)
  • Fix transform calculation and Transform object to be more general (#1254)
  • Add O1 as alternative definition for water oxygen (#1257)
  • Fix precentering overflow error in center.c (#1283)
  • Add chi5 angle computation (#1291)
  • Fix the build bug caused by incorrect plumbing of the numpy include path into cflags (#1290)
  • Make RDF pairs argument required (#1288)
  • Refresh tests (#1266)
  • Remove PyPI downloads badge (#1293)
  • Extracting velocities/forces from TRR files (hidden API) (#1294)
  • Add "in" selection to selection language (#1268)
  • Handle a single frame being passed to sparta+ (#1295)

Files

mdtraj/mdtraj-1.9.0.zip

Files (19.5 MB)

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md5:607f71aecdfc5897b9f7d92e5ae33eaa
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Additional details

Related works

Is supplement to
https://github.com/mdtraj/mdtraj/tree/1.9.0 (URL)