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@jamesmkrieger jamesmkrieger released this 17 Feb 19:36
v2.0.2
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Learn about vigilant mode.

2.0.2 (February 17, 2022)

New Features:

  • Added :function:.realignModes for comparing sets of modes calculated on unaligned
    structures

  • New option by_time in :function:.showProjection, allowing projections onto 1 PC
    and the frames sampled over the time course of a simulation or the conformers in an ensemble.

  • Updates to ClustENM(D) to use latest and more efficient OpenMM version, 7.6

  • New :function:.parseGromacsModes for parsing NMA and PCA modes calculated in Gromacs,
    allowing the use of all-atom force fields and more efficient handling of large trajectories

Bug Fixes and Improvements:

  • Bug fixes to searchPfam and fetchPfamMSA, which no longer worked due to some security change.

  • Bug fix to Ensembles and Conformations for weights being indexed twice

  • Bug fix to --quiet option of apps that fixes the VMD ProDy interface

  • General documentation and error improvements

Assets 6