Brain HPC Mopac Cosmo Optimization
brain_hpc_mopac_cosmo_optimization
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MOPAC Cosmo optimization.
Preview. This tool is available but has not yet completed Paramus output verification. Treat results as provisional.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
file_path |
string | yes | Parameter file_path |
charge |
number | no | Parameter charge |
multiplicity |
number | no | Parameter multiplicity |
solvent |
string | no | Parameter solvent |
dielectric |
string | yes | Parameter dielectric |
gnorm |
number | no | Parameter gnorm |
Examples
MOPAC Cosmo optimization
MOPAC Cosmo optimization.
Prompt: “Run cosmo optimization with mopac”
brain_hpc_mopac_cosmo_optimization(input=...)Usage notes
- MOPAC HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
chargecosmocosmo_optimizationdielectricfile_pathgeometrygnormmopacmultiplicityoptimizationsolvent