History
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ModeHunter
was initially developed in 2009 by Joseph Stember and Willy Wriggers at
Weill Cornell Medical College, with later contributions by Sebastian
Stolzenberg added to version 1.3. Updated
information on our research can be
found at the URL biomachina.org.
The
program history below describes changes that were implemented over the years after
version
1.0. |
Changes
in Version 1.3
vs. Version 1.2:
- Normal
modes and frequencies in the work flow were combined into one
single pickle file, so MH 1.3 is no longer compatible with older pickle
files and they have to be newly generated.
- New tool eldecoy.py added for normal mode-based decoy generation.
- New tool traject.py added for simulating trajectories based on mode superposition.
- Network tuning capability (perturbations) added to enmhunt.py.
- An option to scale mode amplitudes by inverse frequency was added to various tools using negative amplitude argument.
- extract.py was renamed augment.py to better reflect its interpolation purpose.
- Output of needles.py now written as .vmd files to be recognized in recent VMD versions.
- All tools were significantly revised / rewritten to be compatible with both Python 2.7 and Python 3.9.
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Changes
in Version 1.2
vs. Version 1.1:
- Using cosine instead of sine in animate.py to support single-frame output of modes for subsequent analysis with structural bioinformatics programs.
- Minor change in the output of animation frames: now using input file template for output PDB (animate.py and m_inout.py).
- Type selection parameter added for "arrows" or "needles" display in needles.py.
- Bug fix: Amplitude of modes in animate.py and needles.py adjusted based on RMSD.
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Changes
in Version 1.1
vs. Version 1.0:
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