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MM/GBSA Calculation
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1
MD data preparation
Select MD results
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Select a previous task
Data preparation：Select an MD task
Recheck data
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2
Receptor and ligand matching results
Receptor atom group
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Atoms
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Ligand atom group
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Atoms
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3
Calculation parameters
Start time (ps)
End time (ps)
Stride (frames)
Implicit-solvent model
GB-Neck2 · mbondi3 · 0.15 M
Scientific scope
MM/GBSA effective binding energy estimate (entropy omitted); no direct Kd/Ki conversion.
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4
Review submission
Task name
Review inputs and compute scope
Task History
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