Quickstart

This tutorial guides you through a standard workflow: refining a conformational ensemble of a small molecule.

Prerequisites

Ensure you have the following files in your directory:

ensemble.xyz: The initial conformers (from crest/rdkit).
protocol.json: The calculation settings.

Step 1: Verify Setup

Check if your environment is ready:

enan_check

Step 2: define the protocol

Create a protocol.json file. You can either use the protocol wizard:

enan_protocol_wizard

Or use this standard template for: i) Single Point pruning, ii) Optimization + Frequency, and iii) re-evaluating the Electronic Energy:

{
    "0": {
        "functional": "B97-3c",
        "solv": {"solvent": "chcl3", "smd": true}
    },
    "1": {
        "functional": "r2scan-3c",
        "opt": true,
        "freq": true,
        "solv": {"solvent": "chcl3", "smd": false}
    },
    "2": {
        "functional": "wB97X-D4rev", 
        "basis" : "def2-QZVPPD", 
        "solv": {"solvent": "chcl3", "smd": false}
    }
}

Step 3: Run the program

Launch the main executable:

ensemble_analyzer -e ensemble.xyz -p protocol.json -cpu 8

Step 4 Check Result

After completion, check the log file output.out