QuickMin Step#

QuickMin optimizes the (non-periodic) structure using a forcefield. It is intended for smaller molecules, with no more than a few hundred atoms, beyond which point the calculation will become noticeably slow. Also, larger systems usually have many energetically similar conformers, so should be sampled using a conformer search method.

Getting Started

A simple introduction

To the Getting Started Guide

User Guide

A complete guide to using this step

To the User Guide

Developer Guide

Contributing to the code. Fixing bugs, adding functionality

To the Developer Guide

API Reference

The API for the Geometry Analysis Step

To the API Reference.

More Information#