Submit Job
curl --request POST \
--url https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job \
--header 'Content-Type: application/json' \
--header 'x-api-key: <api-key>' \
--data '
{
"box_id": "<string>",
"batch_index": 1,
"batch_name": "<string>",
"equilibration": [
{
"traj_freq": 1,
"time": 1,
"log_freq": 1,
"restraint_force": 1,
"restraint_mask": "<string>"
}
],
"production": {
"traj_freq": 1,
"time": 1,
"log_freq": 1
},
"temperature": 1,
"pressure": 1,
"surface_tension": 1,
"friction": 1,
"integration_timestep": 1,
"ewald_error_tolerance": 1,
"non_bonded_cutoff": 1,
"minimization_steps": 1,
"trajectory_output_format": "dcd"
}
'import requests
url = "https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job"
payload = {
"box_id": "<string>",
"batch_index": 1,
"batch_name": "<string>",
"equilibration": [
{
"traj_freq": 1,
"time": 1,
"log_freq": 1,
"restraint_force": 1,
"restraint_mask": "<string>"
}
],
"production": {
"traj_freq": 1,
"time": 1,
"log_freq": 1
},
"temperature": 1,
"pressure": 1,
"surface_tension": 1,
"friction": 1,
"integration_timestep": 1,
"ewald_error_tolerance": 1,
"non_bonded_cutoff": 1,
"minimization_steps": 1,
"trajectory_output_format": "dcd"
}
headers = {
"x-api-key": "<api-key>",
"Content-Type": "application/json"
}
response = requests.post(url, json=payload, headers=headers)
print(response.text)const options = {
method: 'POST',
headers: {'x-api-key': '<api-key>', 'Content-Type': 'application/json'},
body: JSON.stringify({
box_id: '<string>',
batch_index: 1,
batch_name: '<string>',
equilibration: [
{
traj_freq: 1,
time: 1,
log_freq: 1,
restraint_force: 1,
restraint_mask: '<string>'
}
],
production: {traj_freq: 1, time: 1, log_freq: 1},
temperature: 1,
pressure: 1,
surface_tension: 1,
friction: 1,
integration_timestep: 1,
ewald_error_tolerance: 1,
non_bonded_cutoff: 1,
minimization_steps: 1,
trajectory_output_format: 'dcd'
})
};
fetch('https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job', options)
.then(res => res.json())
.then(res => console.log(res))
.catch(err => console.error(err));<?php
$curl = curl_init();
curl_setopt_array($curl, [
CURLOPT_URL => "https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job",
CURLOPT_RETURNTRANSFER => true,
CURLOPT_ENCODING => "",
CURLOPT_MAXREDIRS => 10,
CURLOPT_TIMEOUT => 30,
CURLOPT_HTTP_VERSION => CURL_HTTP_VERSION_1_1,
CURLOPT_CUSTOMREQUEST => "POST",
CURLOPT_POSTFIELDS => json_encode([
'box_id' => '<string>',
'batch_index' => 1,
'batch_name' => '<string>',
'equilibration' => [
[
'traj_freq' => 1,
'time' => 1,
'log_freq' => 1,
'restraint_force' => 1,
'restraint_mask' => '<string>'
]
],
'production' => [
'traj_freq' => 1,
'time' => 1,
'log_freq' => 1
],
'temperature' => 1,
'pressure' => 1,
'surface_tension' => 1,
'friction' => 1,
'integration_timestep' => 1,
'ewald_error_tolerance' => 1,
'non_bonded_cutoff' => 1,
'minimization_steps' => 1,
'trajectory_output_format' => 'dcd'
]),
CURLOPT_HTTPHEADER => [
"Content-Type: application/json",
"x-api-key: <api-key>"
],
]);
$response = curl_exec($curl);
$err = curl_error($curl);
curl_close($curl);
if ($err) {
echo "cURL Error #:" . $err;
} else {
echo $response;
}package main
import (
"fmt"
"strings"
"net/http"
"io"
)
func main() {
url := "https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job"
payload := strings.NewReader("{\n \"box_id\": \"<string>\",\n \"batch_index\": 1,\n \"batch_name\": \"<string>\",\n \"equilibration\": [\n {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1,\n \"restraint_force\": 1,\n \"restraint_mask\": \"<string>\"\n }\n ],\n \"production\": {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1\n },\n \"temperature\": 1,\n \"pressure\": 1,\n \"surface_tension\": 1,\n \"friction\": 1,\n \"integration_timestep\": 1,\n \"ewald_error_tolerance\": 1,\n \"non_bonded_cutoff\": 1,\n \"minimization_steps\": 1,\n \"trajectory_output_format\": \"dcd\"\n}")
req, _ := http.NewRequest("POST", url, payload)
req.Header.Add("x-api-key", "<api-key>")
req.Header.Add("Content-Type", "application/json")
res, _ := http.DefaultClient.Do(req)
defer res.Body.Close()
body, _ := io.ReadAll(res.Body)
fmt.Println(string(body))
}HttpResponse<String> response = Unirest.post("https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job")
.header("x-api-key", "<api-key>")
.header("Content-Type", "application/json")
.body("{\n \"box_id\": \"<string>\",\n \"batch_index\": 1,\n \"batch_name\": \"<string>\",\n \"equilibration\": [\n {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1,\n \"restraint_force\": 1,\n \"restraint_mask\": \"<string>\"\n }\n ],\n \"production\": {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1\n },\n \"temperature\": 1,\n \"pressure\": 1,\n \"surface_tension\": 1,\n \"friction\": 1,\n \"integration_timestep\": 1,\n \"ewald_error_tolerance\": 1,\n \"non_bonded_cutoff\": 1,\n \"minimization_steps\": 1,\n \"trajectory_output_format\": \"dcd\"\n}")
.asString();require 'uri'
require 'net/http'
url = URI("https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job")
http = Net::HTTP.new(url.host, url.port)
http.use_ssl = true
request = Net::HTTP::Post.new(url)
request["x-api-key"] = '<api-key>'
request["Content-Type"] = 'application/json'
request.body = "{\n \"box_id\": \"<string>\",\n \"batch_index\": 1,\n \"batch_name\": \"<string>\",\n \"equilibration\": [\n {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1,\n \"restraint_force\": 1,\n \"restraint_mask\": \"<string>\"\n }\n ],\n \"production\": {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1\n },\n \"temperature\": 1,\n \"pressure\": 1,\n \"surface_tension\": 1,\n \"friction\": 1,\n \"integration_timestep\": 1,\n \"ewald_error_tolerance\": 1,\n \"non_bonded_cutoff\": 1,\n \"minimization_steps\": 1,\n \"trajectory_output_format\": \"dcd\"\n}"
response = http.request(request)
puts response.read_body{
"detail": [
{
"loc": [
"<string>"
],
"msg": "<string>",
"type": "<string>"
}
]
}Endpoint examples
Submit Simulation
POST
/
submit
/
job
Submit Job
curl --request POST \
--url https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job \
--header 'Content-Type: application/json' \
--header 'x-api-key: <api-key>' \
--data '
{
"box_id": "<string>",
"batch_index": 1,
"batch_name": "<string>",
"equilibration": [
{
"traj_freq": 1,
"time": 1,
"log_freq": 1,
"restraint_force": 1,
"restraint_mask": "<string>"
}
],
"production": {
"traj_freq": 1,
"time": 1,
"log_freq": 1
},
"temperature": 1,
"pressure": 1,
"surface_tension": 1,
"friction": 1,
"integration_timestep": 1,
"ewald_error_tolerance": 1,
"non_bonded_cutoff": 1,
"minimization_steps": 1,
"trajectory_output_format": "dcd"
}
'import requests
url = "https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job"
payload = {
"box_id": "<string>",
"batch_index": 1,
"batch_name": "<string>",
"equilibration": [
{
"traj_freq": 1,
"time": 1,
"log_freq": 1,
"restraint_force": 1,
"restraint_mask": "<string>"
}
],
"production": {
"traj_freq": 1,
"time": 1,
"log_freq": 1
},
"temperature": 1,
"pressure": 1,
"surface_tension": 1,
"friction": 1,
"integration_timestep": 1,
"ewald_error_tolerance": 1,
"non_bonded_cutoff": 1,
"minimization_steps": 1,
"trajectory_output_format": "dcd"
}
headers = {
"x-api-key": "<api-key>",
"Content-Type": "application/json"
}
response = requests.post(url, json=payload, headers=headers)
print(response.text)const options = {
method: 'POST',
headers: {'x-api-key': '<api-key>', 'Content-Type': 'application/json'},
body: JSON.stringify({
box_id: '<string>',
batch_index: 1,
batch_name: '<string>',
equilibration: [
{
traj_freq: 1,
time: 1,
log_freq: 1,
restraint_force: 1,
restraint_mask: '<string>'
}
],
production: {traj_freq: 1, time: 1, log_freq: 1},
temperature: 1,
pressure: 1,
surface_tension: 1,
friction: 1,
integration_timestep: 1,
ewald_error_tolerance: 1,
non_bonded_cutoff: 1,
minimization_steps: 1,
trajectory_output_format: 'dcd'
})
};
fetch('https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job', options)
.then(res => res.json())
.then(res => console.log(res))
.catch(err => console.error(err));<?php
$curl = curl_init();
curl_setopt_array($curl, [
CURLOPT_URL => "https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job",
CURLOPT_RETURNTRANSFER => true,
CURLOPT_ENCODING => "",
CURLOPT_MAXREDIRS => 10,
CURLOPT_TIMEOUT => 30,
CURLOPT_HTTP_VERSION => CURL_HTTP_VERSION_1_1,
CURLOPT_CUSTOMREQUEST => "POST",
CURLOPT_POSTFIELDS => json_encode([
'box_id' => '<string>',
'batch_index' => 1,
'batch_name' => '<string>',
'equilibration' => [
[
'traj_freq' => 1,
'time' => 1,
'log_freq' => 1,
'restraint_force' => 1,
'restraint_mask' => '<string>'
]
],
'production' => [
'traj_freq' => 1,
'time' => 1,
'log_freq' => 1
],
'temperature' => 1,
'pressure' => 1,
'surface_tension' => 1,
'friction' => 1,
'integration_timestep' => 1,
'ewald_error_tolerance' => 1,
'non_bonded_cutoff' => 1,
'minimization_steps' => 1,
'trajectory_output_format' => 'dcd'
]),
CURLOPT_HTTPHEADER => [
"Content-Type: application/json",
"x-api-key: <api-key>"
],
]);
$response = curl_exec($curl);
$err = curl_error($curl);
curl_close($curl);
if ($err) {
echo "cURL Error #:" . $err;
} else {
echo $response;
}package main
import (
"fmt"
"strings"
"net/http"
"io"
)
func main() {
url := "https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job"
payload := strings.NewReader("{\n \"box_id\": \"<string>\",\n \"batch_index\": 1,\n \"batch_name\": \"<string>\",\n \"equilibration\": [\n {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1,\n \"restraint_force\": 1,\n \"restraint_mask\": \"<string>\"\n }\n ],\n \"production\": {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1\n },\n \"temperature\": 1,\n \"pressure\": 1,\n \"surface_tension\": 1,\n \"friction\": 1,\n \"integration_timestep\": 1,\n \"ewald_error_tolerance\": 1,\n \"non_bonded_cutoff\": 1,\n \"minimization_steps\": 1,\n \"trajectory_output_format\": \"dcd\"\n}")
req, _ := http.NewRequest("POST", url, payload)
req.Header.Add("x-api-key", "<api-key>")
req.Header.Add("Content-Type", "application/json")
res, _ := http.DefaultClient.Do(req)
defer res.Body.Close()
body, _ := io.ReadAll(res.Body)
fmt.Println(string(body))
}HttpResponse<String> response = Unirest.post("https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job")
.header("x-api-key", "<api-key>")
.header("Content-Type", "application/json")
.body("{\n \"box_id\": \"<string>\",\n \"batch_index\": 1,\n \"batch_name\": \"<string>\",\n \"equilibration\": [\n {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1,\n \"restraint_force\": 1,\n \"restraint_mask\": \"<string>\"\n }\n ],\n \"production\": {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1\n },\n \"temperature\": 1,\n \"pressure\": 1,\n \"surface_tension\": 1,\n \"friction\": 1,\n \"integration_timestep\": 1,\n \"ewald_error_tolerance\": 1,\n \"non_bonded_cutoff\": 1,\n \"minimization_steps\": 1,\n \"trajectory_output_format\": \"dcd\"\n}")
.asString();require 'uri'
require 'net/http'
url = URI("https://98i2es6mi4.execute-api.us-west-2.amazonaws.com/prod/submit/job")
http = Net::HTTP.new(url.host, url.port)
http.use_ssl = true
request = Net::HTTP::Post.new(url)
request["x-api-key"] = '<api-key>'
request["Content-Type"] = 'application/json'
request.body = "{\n \"box_id\": \"<string>\",\n \"batch_index\": 1,\n \"batch_name\": \"<string>\",\n \"equilibration\": [\n {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1,\n \"restraint_force\": 1,\n \"restraint_mask\": \"<string>\"\n }\n ],\n \"production\": {\n \"traj_freq\": 1,\n \"time\": 1,\n \"log_freq\": 1\n },\n \"temperature\": 1,\n \"pressure\": 1,\n \"surface_tension\": 1,\n \"friction\": 1,\n \"integration_timestep\": 1,\n \"ewald_error_tolerance\": 1,\n \"non_bonded_cutoff\": 1,\n \"minimization_steps\": 1,\n \"trajectory_output_format\": \"dcd\"\n}"
response = http.request(request)
puts response.read_body{
"detail": [
{
"loc": [
"<string>"
],
"msg": "<string>",
"type": "<string>"
}
]
}Authorizations
Body
application/json
Associated system/box id
Minimum string length:
1Index of this job in the batch
Required range:
x >= 0Human-friendly batch name
Equilibration stages to run before production
Show child attributes
Show child attributes
Production simulation parameters
Show child attributes
Show child attributes
Temperature (K)
Required range:
x >= 0Pressure (bar)
Required range:
x >= 0Surface tension (bar·nm)
Required range:
x >= 0Friction coefficient (ps⁻¹)
Required range:
x >= 0Time step (fs)
Required range:
x > 0PME/Ewald error tolerance
Required range:
x > 0Non-bonded cutoff (nm)
Required range:
x > 0Energy minimization steps
Required range:
x >= 0e.g., 'dcd'
Available options:
dcd Response
Successful Response
⌘I

