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TI for glutathionylation is not working #20

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dmejiar opened this issue Oct 29, 2024 · 2 comments
Open

TI for glutathionylation is not working #20

dmejiar opened this issue Oct 29, 2024 · 2 comments
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dmejiar commented Oct 29, 2024

GROMACS grompp reports around 80 state B dihedral parameters missing
@dmejiar dmejiar self-assigned this Oct 29, 2024
@dmejiar dmejiar added the bug Something isn't working label Oct 29, 2024
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kimdn commented Nov 5, 2024

@dmejiar Can I learn what is TI ?

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dmejiar commented Nov 5, 2024

@dmejiar Can I learn what is TI ?
Thermodynamic Integration

dmejiar added a commit that referenced this issue Nov 7, 2024
@dmejiar
Fix #20 (part 1)
e733e52
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