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POST
/
submit
/
system
Submit System
curl --request POST \
  --url https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/system \
  --header 'Content-Type: application/json' \
  --header 'x-api-key: <api-key>' \
  --data '
{
  "box_name": "<string>",
  "box_shape": "cube",
  "chain_id": "<string>",
  "concentration": 123,
  "force_field": "<string>",
  "ions": "NaCl",
  "keep_Hs": true,
  "ligand_input_formats": [
    "pdb"
  ],
  "ligand_residue_names": [
    "<string>"
  ],
  "ligand_rotations": [
    "<array>"
  ],
  "ligand_translations": [
    "<array>"
  ],
  "ligands": [
    "<string>"
  ],
  "membrane": "NONE",
  "minimum_padding": 123,
  "pH": 123,
  "protein": "<string>",
  "water_type": "TIP3P"
}
'
{
  "detail": [
    {
      "loc": [
        "<string>"
      ],
      "msg": "<string>",
      "type": "<string>"
    }
  ]
}

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
array[] | null

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

Required array length: 3 elements
​
ligand_translations
array[] | null

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

Required array length: 3 elements
​
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