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msmbuilder
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msmbuilder-legacy
Legacy release of MSMBuilder
http://msmbuilder.org
GNU General Public License v2.0
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Water
#360
mpharrigan
closed
10 years ago
4
PCCA.py recognizes different # of states in OuterProductAssignments.h5 and tProb.mtx
#359
lilipeng
closed
10 years ago
1
CalculateImpliedTimescales check input lagtimes
#358
mpharrigan
closed
10 years ago
2
Merge mpharrigan/water into master
#357
rmcgibbo
closed
10 years ago
1
AttributeError: type object 'RMSD' has no attribute 'TheoData'
#356
s-gordon
opened
10 years ago
1
SaveStructures.py and empty states
#355
rmcgibbo
closed
10 years ago
1
SaveStructures.py does not output the desired # of states
#354
lilipeng
closed
10 years ago
9
MSMBuilder docs have MOVED
#353
rmcgibbo
closed
10 years ago
0
[WIP] Change ContinuousContact to use the new mdtraj contact code
#352
schwancr
closed
10 years ago
10
residue-residue distances in mdtraj
#351
schwancr
closed
10 years ago
1
more segfaults ...
#350
schwancr
closed
10 years ago
5
Bug detecting existing Assignmemts.h5 in Assign.py
#349
kyleabeauchamp
opened
10 years ago
2
segfault in msmb2.8
#348
schwancr
closed
10 years ago
40
Fix up some of the tutorial scripts
#347
rmcgibbo
closed
8 years ago
0
MAP Transition matrix estimation with ERRW prior
#346
rmcgibbo
closed
8 years ago
3
Simplify setup.py
#345
rmcgibbo
closed
10 years ago
1
Fixed more description to ergodic trim docstring
#344
mpharrigan
closed
10 years ago
0
Change `reduce` to `reduction`?
#343
kyleabeauchamp
opened
10 years ago
1
Add more description to ergodic trim docstring
#342
mpharrigan
closed
10 years ago
4
Simplify tICA load and save
#341
kyleabeauchamp
closed
10 years ago
35
tICA Wishlist
#340
kyleabeauchamp
closed
10 years ago
3
bugfix in CalculateProjectDistance.py that wasn't using mdtraj
#339
schwancr
closed
10 years ago
1
Reworked CalculateProjectSASA.py
#338
schwancr
opened
10 years ago
11
Updated init for msmb namespace
#337
kyleabeauchamp
closed
10 years ago
0
New logo
#336
schwancr
closed
10 years ago
1
[WIP] Added kmeans
#335
kyleabeauchamp
closed
10 years ago
6
test_wrappers.test_Cluster_hierarchical.test takes way too long
#334
rmcgibbo
closed
8 years ago
0
Cleaned up __init__.py
#333
kyleabeauchamp
closed
10 years ago
4
Clean up MSMBuilder namespace
#332
kyleabeauchamp
closed
10 years ago
9
Checking for empty states
#331
rmcgibbo
closed
10 years ago
2
New MSMBuilder Logo
#330
rmcgibbo
closed
10 years ago
43
Check for mle and not ergodic trimming
#329
mpharrigan
closed
10 years ago
2
MLE estimation sans ergodic trimming
#328
mpharrigan
closed
10 years ago
5
Minor cleanup
#327
rmcgibbo
closed
10 years ago
1
Min. num Gens option for FAH builder
#326
kyleabeauchamp
opened
10 years ago
0
Anyone find the positional script arguments confusing?
#325
kyleabeauchamp
opened
10 years ago
2
Update tICA docs
#324
kyleabeauchamp
opened
10 years ago
26
Push docs to s3
#323
rmcgibbo
closed
10 years ago
2
More stable eigensolver for reversible transition matrices
#322
rmcgibbo
closed
10 years ago
0
SaveStructure.py does not output all 10 structures specified in -k flag, only outputs 1 structure
#321
lilipeng
closed
10 years ago
3
Fix ReadTheDocs
#320
kyleabeauchamp
closed
10 years ago
7
ConvertDataToHDF.py does not output Trajectories
#319
lilipeng
closed
10 years ago
3
changed discard policy in load_from_xtc and load_from_dcd.
#318
schwancr
closed
10 years ago
3
xtc reader
#317
schwancr
closed
10 years ago
0
Better sanity checks in ConvertProjectToHDF.py
#316
schwancr
opened
10 years ago
3
Analytical test case for k-medoids
#315
kyleabeauchamp
closed
10 years ago
0
Fixed bug in clustering and added test.
#314
kyleabeauchamp
closed
10 years ago
0
add some asserts to hybrid kmedoids
#313
rmcgibbo
closed
10 years ago
0
Use wheel for newer scipy, pandas, statsmodels on TravisCI
#312
rmcgibbo
closed
10 years ago
3
(Possibly) more stable eigensolver for reversible transition matrices
#311
rmcgibbo
closed
10 years ago
4
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