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OpenFreeEnergy
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openfe_analysis
GNU General Public License v3.0
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Update README.md to use correct state_id parameter
#35
tlhr
opened
1 month ago
0
Easy access to non-hybrid topologies for endstates
#34
tlhr
opened
1 month ago
2
nsteps is incorrectly obtained from the NetCDF file
#33
IAlibay
opened
1 month ago
0
Spruce up CI
#32
IAlibay
closed
3 months ago
1
Update CI and add cron & dispatch job
#31
IAlibay
closed
3 months ago
0
Analysis does not work properly for proteins with multiple chains
#30
hannahbaumann
opened
6 months ago
0
include date in cache key
#29
mikemhenry
opened
10 months ago
1
adds trjconv command
#28
richardjgowers
opened
11 months ago
3
Fix stdout mushing with analysis command
#27
richardjgowers
closed
11 months ago
1
improves overall runtime of analysis pass
#26
richardjgowers
closed
11 months ago
6
Update README.md
#25
RiesBen
closed
11 months ago
2
Using symmetry corrected RMSD for ligands
#24
IAlibay
opened
1 year ago
0
User defined host alignment selection
#23
IAlibay
opened
1 year ago
0
prolif hook
#22
richardjgowers
opened
1 year ago
0
Dataset is not pickable (FEReader)
#21
hannahbaumann
opened
1 year ago
2
Torsion Distribution plotting/analysis
#20
RiesBen
opened
1 year ago
6
add tests for trajectory transforms
#19
richardjgowers
closed
1 year ago
2
Correlation coefficient between dynamic and thermodyamic properties
#18
jameseastwood
opened
1 year ago
0
Visual inspection
#17
jameseastwood
opened
1 year ago
0
Water density analysis
#16
jameseastwood
opened
1 year ago
0
Ion analysis
#15
jameseastwood
opened
1 year ago
0
Water Bridges
#14
jameseastwood
opened
1 year ago
0
Force field details
#13
jameseastwood
opened
1 year ago
0
Binding Site Rotational Analysis
#12
jameseastwood
opened
1 year ago
0
Torsion Sampling
#11
jameseastwood
opened
1 year ago
2
Cycle closure analysis
#10
jameseastwood
opened
1 year ago
0
Back-and-forth analysis
#9
jameseastwood
closed
1 year ago
1
FE convergence
#8
jameseastwood
opened
1 year ago
0
RE-RoundTrips
#7
jameseastwood
opened
1 year ago
0
Protein-ligand contact analysis
#6
jameseastwood
opened
1 year ago
0
Energy distribution overlap
#5
jameseastwood
opened
1 year ago
0
Ligand COM
#4
jameseastwood
closed
1 year ago
0
Ligand RMSF
#3
jameseastwood
opened
1 year ago
0
Protein RMSD
#2
jameseastwood
opened
1 year ago
1
Ligand RMSD
#1
jameseastwood
opened
1 year ago
0