OpenMM

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Name

Type anything. It will be converted to a safe ID when you run.

Max minimization steps

Equilibration time (ns)

Production time (ns)

System type

Protein structure

Drop protein PDB / CIF here or click to upload

Accepted: .pdb, .cif

Ligand CCD codes

Comma-separated. Auto-filled when the uploaded protein contains ligands.

Protein model

Water model

Equilibration timestep (fs)

Production timestep (fs)

Equilibration steps

Production steps

Box size (Å)

Ion concentration (M)

Equilibration temperature (K)

Production temperature (K)

Equilibration pressure (bar)

Production pressure (bar)

Equilibration friction (1/ps)

Production friction (1/ps)

Equilibration trajectory frequency (steps)

Production trajectory frequency (steps)

Starting restraint force constant

Remove waters

2D RMSD step size

# API example will render here

Execute