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Version 1.5.5 Minor Release
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@leeping leeping released this 11 Nov 02:18
· 667 commits to master since this release
1.5.5
35ac3af

New features in molecule.py:

  • Rotate a molecule rigidly about a chosen bond and check for close contacts: Molecule.rotate_check_clash()
  • Molecule.measure_distance and Molecule.measure_angle functions (John Stoppelman)
  • Use a predefined energy_rms_override constant for normalizing the energy errors in energy matching.

Fixes:

  • Improve the reading of multi-fold dihedrals in AMBER .frcmod format
  • Improves force field formatting matching of tools/MatchFormatting.py. Mainly used when projects are finished and you want to create a parameter file for "publication".
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