Skip to main content
POST
Submit System

Authorizations

x-api-key
string
header
required

Body

application/json
box_name
string | null

Human-friendly name for the simulation box

box_shape
enum<string> | null

Shape of the simulation box, e.g., 'cube', 'octahedron', or 'dodecahedron'

Available options:
cube,
octahedron,
dodecahedron
chain_id
string | null

Protein chain identifier (e.g., 'A')

concentration
number | null

Ion concentration (in mol/L) to achieve during system solvation

force_field
string | null

Force field to apply during box preparation

ions
enum<string> | null

Type of solvent ions

Available options:
NaCl,
KCl
keep_Hs
boolean | null

Whether to preserve existing hydrogens in the input structure

ligand_input_formats
enum<string>[] | null

List of input file formats corresponding to provided ligands, e.g., ['pdb', 'sdf']

Available options:
pdb,
sdf
ligand_residue_names
string[] | null

Residue names assigned to each ligand in the topology (e.g., ['LIG', 'DRG'])

ligand_rotations
tuple[] | null

List of (x, y, z) rotation angles in degrees to apply to each ligand

ligand_translations
tuple[] | null

List of (x, y, z) translation offsets in Angstroms to apply to each ligand

ligands
string[] | null

List of file IDs to be included in the system

membrane
enum<string> | null

Membrane model if creating a membrane-embedded system

Available options:
NONE,
POPC,
POPE,
DLPC,
DLPE,
DMPC,
DOPC,
DPPC
minimum_padding
number | null

Minimum distance (in Å) to the edge of the simulation box

pH
number | null

Target pH value

protein
string | null

File ID of the protein structure to place in the system

water_type
enum<string> | null

The water model to use, e.g., 'TIP3P'

Available options:
TIP3P,
SPC/E,
OPC3

Response

Successful Response