Brain HPC Multiwfn Nci
brain_hpc_multiwfn_nci
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Perform Non-Covalent Interactions (NCI) analysis.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
input_data |
string | yes | Input data for calculation |
Examples
Non-Covalent Interactions Analysis
User wants to analyze weak interactions like hydrogen bonds and van der Waals forces
Prompt: “Perform NCI analysis on my molecular complex to identify non-covalent interactions”
brain_hpc_multiwfn_nci(input_data='dimer.fchk')Get NCI Analysis Documentation
User needs comprehensive documentation on Non-Covalent Interactions analysis theory
Prompt: “Get the full documentation for NCI analysis in Multiwfn”
brain_hpc_multiwfn_nci_documentation(input_data='help')Get NCI Analysis Examples
User wants practical examples of NCI analysis for molecular complexes
Prompt: “Show me examples of NCI analysis calculations”
brain_hpc_multiwfn_nci_examples(input_data='examples')Get NCI Analysis Usage Guide
User needs step-by-step instructions for Non-Covalent Interactions analysis
Prompt: “Show me the usage guide for Multiwfn NCI analysis”
brain_hpc_multiwfn_nci_usage_guide(input_data='guide')Usage notes
- Multiwfn HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
AIMELFExamplesInteractionsNCINon-Covalentmolecularmultiwfnpopulation analysiswavefunction analysis