Software for Scientists Register   Contact    Follow us on Twitter    Search
About us Diamond Endeavour Match! Pearson's CD  
About Endeavour
Function List...
Features...
Brochure (PDF)...
References...
Get Endeavour

Order Now

Demo Version

An Endeavour trial version is available free-of-charge and can be downloaded. More...

Quickstart

A quickstart manual is also available in Spanish. More...
Support
Updates...
Known Bugs...
Frequently Asked Questions...

Endeavour Features: How to Derive Potential Parameters

Endeavour Features Overview...
Previous: Simultaneous Optimization of Potential Energy...
Next: Auto-Builder and Visualization...

Typical two-body potential It seems that with the Endeavour concept (simultaneous optimization of pattern difference and potential energy) a new problem arises: How to calculate the potential energy?
Ab-initio calculations are still far too slow to be used by Endeavour (though this would definitely be desirable...). Hence, Endeavour has to use empirical two-body potential functions. However, these functions need certain parameters which unfortunately have to be provided by the user (at least at the current state of research...).
Simple repulsion potential parameters Don't worry, Endeavour has been specifically designed to keep this point as simple as possible. Even without any knowledge of structural modeling you will be able to provide good parameters for most crystal structures!
This is especially true for the default simple repulsion potential: Its parameters are simply minimum interatomic distances for all atom type pairs in your compound. For example, if your compound is RuS2, you will have to provide minimum distance values between Ru-Ru, Ru-S and S-S.
Simple repulsion potential with S--S distance adjusted Don't start to look for your chemistry textbook now; Endeavour displays distance statistics for each atom type pair over the complete Inorganic Crystal Structure Database (ICSD). All you have to do is adjust the slider to best match the distance distribution displayed in the background for this specific atom type pair.
That's it!
And for most conventional organic molecular structures it is even more simple: Reasonable parameters for the recommended simple repulsion potential are already present in Endeavour's internal database, so the user doesn't have to worry about parameter settings at all in these cases!

Endeavour Features Overview...
Previous: Simultaneous Optimization of Potential Energy...
Next: Auto-Builder and Visualization...