Brain HPC Orca MD
brain_hpc_orca_md
Open in the interactive browser →
Run molecular dynamics using ORCA (Layer 3).
This tool wraps the orca package, which requires a valid third-party license. Availability depends on your Paramus deployment and license entitlements.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | no | Parameter geometry |
method |
string | no | Parameter method |
basis_set |
string | no | Parameter basis_set |
charge |
integer | no | Parameter charge |
multiplicity |
integer | no | Parameter multiplicity |
timestep_fs |
number | no | Parameter timestep_fs |
n_steps |
integer | no | Parameter n_steps |
temperature_K |
number | no | Parameter temperature_K |
timeout |
integer | no | Parameter timeout |
Examples
Example brain_hpc_orca_md
Run molecular dynamics using ORCA (Layer 3).
Prompt: “Run md using orca”
Usage notes
- BRAIN Platform API: hpc.orca.md
- Requires active BRAIN connection
basis_setcalculationschargegeometrymdmultiplicityn_stepsorcatemperature_Ktimeouttimestep_fs