- Source water handling
- Remove all waters from the source structure
- Structure input
- Upload Complex
- Selected Simulation Ligand
- Auto-detect ligand
- Force Fields and Water Model
- Amber14SB · GAFF · TIP3P
- Ligand Parameterization
- Antechamber
- Box and Water
- Cubic · 1 nm · Fill Box (default)
- Metal ions
- Keep structure ions · 0 excluded · NA/CL
- 1 · Energy Minimization
- Conjugate gradient 100kJ/mol/nm
- 2 · Restrained Dynamics (NPT)
- 1fs, 200ps, 300K, 1 Bar
- 3 · Production Dynamics (NPT)
- 2fs, 100ns, 300K
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