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OpenFreeEnergy
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pontibus
Experimental OpenFE Protocols for Force Field Evaluation
MIT License
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update for Interchange v0.4
#22
IAlibay
opened
1 week ago
0
`pack_box` does not cover the full range of mnsol with evaluator defaults
#21
IAlibay
opened
1 month ago
8
Benchmark basic FreeSolv and MNSOL against sage benchmarks
#20
IAlibay
opened
1 month ago
0
Write a gather utility
#19
IAlibay
opened
1 month ago
0
Cookbook [Python API execution and gathering]
#18
IAlibay
opened
1 month ago
0
Cookbook [CLI execution]
#17
IAlibay
opened
1 month ago
0
Add user tutorial [non-water solvent]
#16
IAlibay
opened
1 month ago
0
Add user tutorial [water solvent]
#15
IAlibay
opened
1 month ago
0
Add install instructions.
#14
IAlibay
opened
1 month ago
0
Add API docs
#13
IAlibay
opened
1 month ago
0
Add full simulation integration tests [solvent]
#12
IAlibay
opened
1 month ago
0
Add full simulation integration tests [vacuum]
#11
IAlibay
opened
1 month ago
0
Add charge backend tests
#10
IAlibay
opened
1 month ago
0
Add non-cubic box tests
#9
IAlibay
opened
1 month ago
0
Add virtual site solvent alchemical system tests
#8
IAlibay
opened
1 month ago
0
Add user charge tests
#7
IAlibay
opened
1 month ago
0
Alchemical system force setting tests
#6
IAlibay
opened
1 month ago
0
Protocol settings validation tests
#5
IAlibay
opened
1 month ago
0
Add ability to define the number of solvent molecules, rather than just a solvation padding.
#4
IAlibay
opened
1 month ago
0
Add tests for all necessary solvent types
#3
IAlibay
opened
1 month ago
1
Work out how to handle packing tolerance in a solvent agnostic manner
#2
IAlibay
opened
1 month ago
0
Merge `develop` branch into `main`
#1
IAlibay
closed
1 month ago
0