Brain HPC Xtb MD
brain_hpc_xtb_md
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XTB molecular dynamics simulation.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | no | Parameter geometry |
method |
string | no | Parameter method |
charge |
integer | no | Parameter charge |
uhf |
integer | no | Parameter uhf |
time_ps |
number | no | Parameter time_ps |
temperature |
number | no | Parameter temperature |
timeout |
integer | no | Parameter timeout |
Examples
Example brain_hpc_xtb_md
XTB molecular dynamics simulation.
Prompt: “Run md using xtb”
Usage notes
- BRAIN Platform API: hpc.xtb.md
- Requires active BRAIN connection
calculationschargegeometrymdtemperaturetime_pstimeoutuhfxtb