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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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fix some bugs and add some new features
#11
Closed
Aunity
closed
2 years ago
Aunity
commented
2 years ago
Bugs:
thread parameters
mdp file update
gromacs topology bug
Features:
json parameters for configure
extract result by gmx_MMPBSA
Bugs:
Features: