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choderalab
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brokenyank
YANK: GPU-accelerated calculation of ligand binding affinities
GNU Lesser General Public License v3.0
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Allow systems to be set up using OpenMM Modeller facility
#17
jchodera
opened
11 years ago
0
Modify alchemy module to use group-based CustomNonbondedForce
#16
jchodera
opened
11 years ago
0
Multidimensional Repex and AMD
#15
kyleabeauchamp
opened
11 years ago
1
Lots of changes to make tests work
#14
kyleabeauchamp
closed
11 years ago
1
Standardize our usage of delayed imports
#13
kyleabeauchamp
opened
11 years ago
1
Check everything with PyFlakes and (auto) pep8.
#12
kyleabeauchamp
opened
11 years ago
1
Fixes for issue #6 and added reference
#11
kyleabeauchamp
closed
11 years ago
3
YANK does not correctly handle the situation where all MPI processes are attached to GPU nodes
#10
jchodera
opened
11 years ago
0
Use separate MBar?
#9
kyleabeauchamp
opened
11 years ago
2
Repex large file sizes
#8
kyleabeauchamp
opened
11 years ago
5
test_repex_mpi.py hangs on context creation
#7
kyleabeauchamp
opened
11 years ago
24
test_repex_mpi.py cuda platform
#6
kyleabeauchamp
closed
11 years ago
4
Deprecate pyopenmm
#5
kyleabeauchamp
opened
11 years ago
2
See if alchemical intermediates can be assigned global Context parameter to avoid the need to create and cache many Context objects
#4
jchodera
opened
11 years ago
0
Speed up alchemical intermediate creation
#3
jchodera
opened
11 years ago
0
Feature request: Protein mutations
#2
jchodera
opened
11 years ago
1
Feature request: Add support for GROMOS forcefields and small molecules via ATb
#1
jchodera
opened
11 years ago
0