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dptech-corp
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Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
Apache License 2.0
87
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20
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version 0.0.4
#6
Closed
Aunity
closed
2 years ago
Aunity
commented
2 years ago
feat:
PBC process for MD simulation trajectory
Suppport QM MMPBSA calculation
Update the default parameters
Add some command lline tools
fix:
Fix some bugs
feat:
fix: