Brain HPC Ase MD
brain_hpc_ase_md
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ASE molecular dynamics simulation.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
calculator |
string | yes | Parameter calculator |
calculator_params |
string | yes | Parameter calculator_params |
ensemble |
string | yes | Parameter ensemble |
temperature |
string | yes | Parameter temperature |
Examples
ASE Molecular Dynamics Simulation
Performing molecular dynamics to study thermal behavior.
Prompt: “Run molecular dynamics on this water molecule at 300K”
brain_hpc_ase_md(geometry='water.xyz', calculator='emt', calculator_params='{}', ensemble='nvt', temperature='300')Usage notes
- ASE HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
NPTNVTPython atomsaseatomistic simulationcalculatordynamicsensemblegeometrymolecularparamssimulationsurface sciencetemperaturethermostattime steptrajectory