openforcefield open-forcefield-tools issues

openforcefield / open-forcefield-tools

Tools for open forcefield development

MIT License

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issues

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Adding figures folder and bib file

#32 ocmadin closed 5 years ago
0
Updated figures/captions

#31 ocmadin closed 5 years ago
0
Om writing

#30 ocmadin closed 5 years ago
0
Update README.md

#29 mrshirts opened 5 years ago
1
Add unique molecule identifiers to ThermoML

#28 jchodera opened 6 years ago
0
Expunge large objects from git repo, or migrate to toolkit repo

#27 jchodera opened 6 years ago
3
Implement prototype calculation for dielectric constants with API

#26 davidlmobley opened 6 years ago
0
Should we migrate this code to open-forcefield-group/openforcefield?

#25 jchodera opened 7 years ago
1
Proposed API for manipulating SMIRNOFF parameter sets

#24 jchodera opened 7 years ago
13
Fix travis test failures

#23 davidlmobley opened 7 years ago
0
Add an ipython notebook example of generating libraries from fragments

#22 davidlmobley closed 7 years ago
1
Add MIT license

#21 davidlmobley closed 7 years ago
2
Add encrypted OpenEye license file for travis testing.

#20 jchodera opened 8 years ago
2
Test uncertainty estimates for bond moves

#19 davidlmobley closed 6 years ago
1
Add tools for single molecule property calculation/storage based on matching reference simulation data

#18 bmanubay closed 7 years ago
34
Tweaks to README.md per issue #11

#17 davidlmobley closed 8 years ago
2
Start at creating the single molecule test

#16 mrshirts closed 8 years ago
0
Revision of API document after discussion at UC Irvine, 7/11/2016

#15 mrshirts closed 8 years ago
12
Updated PropertyCalculator API

#14 jchodera closed 6 years ago
12
Begin property calculation implementation; LaTeX best practices cleanup

#13 jchodera closed 8 years ago
1
Target uncertainty calculation

#12 jchodera closed 8 years ago
3
Updating ThermoML dataset section of README.md to clarify format vs source issues

#11 davidlmobley closed 8 years ago
3
Decide API for equilibrium expectation datasets

#10 davidlmobley opened 8 years ago
52
Implement functionality producing parameterized molecules from OEMol and SMIRFF XML

#9 davidlmobley closed 8 years ago
1
Implement prototype property calculation for densities

#8 davidlmobley opened 8 years ago
0
Discuss choices to be made to get SMIRFF XML format into OpenMM

#7 davidlmobley closed 8 years ago
2
Draft API/usage example for full example workflow for Bayesian sampling in parameter space

#6 davidlmobley opened 8 years ago
14
Implement Bayly desired tools for parameter assessment on molecule set/trajectories of molecule set

#5 davidlmobley closed 6 years ago
1
Associative SMIRFF tools we need

#4 davidlmobley closed 8 years ago
2
Initial API outline proposal

#3 jchodera closed 8 years ago
53
[WIP] Add property calculation best practices information to the repo; comments appreciated.

#2 bmanubay closed 8 years ago
43
Discuss: PropertyCalculator and PropertyEstimator frameworks?

#1 davidlmobley closed 8 years ago
72