Warning: This page uses Cascading Style Sheets. We recommend you upgrade to a current version of your favourite browser.

Control and Prediction of the Organic Solid Statecposs logo
Project background DMACRYS licencing Publications Computational notes

Computational notes

Some pages are still on the old "secure" part of the website. These are clearly marked.

Where do I start?

Your molecule

Existing crystal structure determinations

Minimising a structure

Generating structures with MOLPAK

More on crystal structures (relating to MOLPAK searching)

CrystalPredictor searches


Conformer Generator searches

What to do with a search output

The Database and file storage

Magnetic Susceptibility Calculations

Packing Coefficient calculations

Disordered systems

Enter secure pages (For project members only - password required)

© UCL Chemistry Department 2022. This page was last updated on 17 August, 2022. If you have any problems with this page please email the WebMaster