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nhenriksen
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speakeasy
Automates the conversion of SMIRNOFF parameters to AMBER force field files
MIT License
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Add (very rough) support for smiles input
#9
slochower
closed
4 years ago
0
Clean up
#8
slochower
closed
4 years ago
0
add test to catch bugs in improper dihedrals handling [WIP]
#7
jaimergp
closed
4 years ago
0
Monkey patch ParmEd improper discovery
#6
jaimergp
closed
4 years ago
0
Update Benzene notebook for 0.4.1 toolkit, remove need for OE toolkit
#5
j-wags
closed
5 years ago
0
Proposed workflow
#4
slochower
opened
5 years ago
1
Test cases
#3
nhenriksen
opened
6 years ago
0
Possible use cases
#2
nhenriksen
opened
6 years ago
2
List of known unknown concerns
#1
nhenriksen
opened
6 years ago
1