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choderalab
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LiquidBenchmark
GNU General Public License v2.0
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Where to get chemistry module?
#68
ocmadin
closed
6 years ago
2
Bootstrapping analysis - need some help
#67
davidlmobley
closed
7 years ago
4
Various tools import the `chemistry` module; what is it?
#66
davidlmobley
closed
7 years ago
2
Update README.md
#65
kyleabeauchamp
closed
7 years ago
1
Docs could be clearer
#64
davidlmobley
opened
7 years ago
3
Minor tweaks to plotting code and plots
#63
kyleabeauchamp
closed
9 years ago
7
Fix typos and command font size
#62
kyleabeauchamp
closed
9 years ago
0
Fix references in supporting info
#61
kyleabeauchamp
closed
9 years ago
0
Acs3
#60
kyleabeauchamp
closed
9 years ago
1
Minor updates
#59
kyleabeauchamp
closed
9 years ago
1
Edits for ACS comments
#58
kyleabeauchamp
closed
9 years ago
1
Updated to work with ACS submission.
#57
kyleabeauchamp
closed
9 years ago
0
Added reference
#56
kyleabeauchamp
closed
9 years ago
0
Minor updates
#55
kyleabeauchamp
closed
9 years ago
1
Minor cleanup
#54
jchodera
closed
9 years ago
0
Minor edits as per NIST editorial review
#53
kkroenlein
closed
9 years ago
4
Address comments by jchodera and Pascal
#52
kyleabeauchamp
closed
9 years ago
0
Typos in arXiv version
#51
jchodera
closed
9 years ago
1
Final edits pass
#50
jchodera
closed
9 years ago
2
Added OpenEye software acknowledgment.
#49
jchodera
closed
9 years ago
0
Changed font back to sans serif for GitHub version
#48
jchodera
closed
9 years ago
0
[WIP] More arxiv fixes
#47
kyleabeauchamp
closed
9 years ago
0
Arxiv
#46
kyleabeauchamp
closed
9 years ago
0
Added two citations in introduction
#45
kyleabeauchamp
closed
9 years ago
0
Manuscript Updates
#44
kyleabeauchamp
closed
9 years ago
0
Update benchmark.tex
#43
kkroenlein
closed
9 years ago
1
More edits
#42
kyleabeauchamp
closed
9 years ago
5
Taking an edit/comment pass through manuscript
#41
jchodera
closed
9 years ago
1
Caption justification
#40
jchodera
opened
9 years ago
0
More updates
#39
kyleabeauchamp
closed
9 years ago
0
More manuscript updates
#38
kyleabeauchamp
closed
9 years ago
1
Described desired changes to figure 8
#37
kyleabeauchamp
closed
9 years ago
2
OpenMM Langevin Integrator citation
#36
kyleabeauchamp
closed
9 years ago
3
More updates
#35
kyleabeauchamp
closed
9 years ago
1
Format for JPC B?
#34
kyleabeauchamp
closed
9 years ago
5
Another citation on canonical AM1BCC charges
#33
jchodera
closed
9 years ago
2
Add diaeresis to name
#32
bas-rustenburg
closed
9 years ago
0
Manuscript edits pass
#31
jchodera
closed
9 years ago
1
[WIP] Preparation for AMBER dataset
#30
kyleabeauchamp
closed
9 years ago
0
Can I take another edits pass through on Monday?
#29
jchodera
closed
9 years ago
4
More Updates
#28
kyleabeauchamp
closed
9 years ago
2
Validate density and dielectric computations for TIP3P against Swope/Rice/Horn/Pitera "Little Water Code"
#27
jchodera
closed
9 years ago
15
Add another form of the Onsager model showing the DeltaDeltaG explicitly
#26
jchodera
closed
9 years ago
0
Update timestep dependence plot to extrapolate to zero timestep
#25
jchodera
closed
9 years ago
1
Add expression and description of detailed approach used to compute dielectric constant
#24
jchodera
closed
9 years ago
0
Rework section ordering for JPC B
#23
jchodera
closed
9 years ago
0
More Revisions
#22
kyleabeauchamp
closed
9 years ago
2
Starting edits to manuscript
#21
jchodera
closed
9 years ago
2
Fixes to issues
#20
kyleabeauchamp
closed
9 years ago
1
Add RMS errors for density and inverse dielectric constant to Table 2 (breakdown by functional group)?
#19
jchodera
closed
9 years ago
2
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