CCDC Webinar: Using General Purpose Force Fields in Solid Form Studies
An Overview and Demonstration of New Functionality for Optimising Crystal Structures
Thursday, 13th November 15:00 (GMT)/ 10:00 (EST)
Our latest software release provides exciting new functionality that allows users to geometry optimise crystal structures and molecular structures using a range of general-purpose force fields (CLP, UNI, DreidingII, Momany).
To complement this, our science team has worked on testing the performance of these force fields, preparing a benchmarking report against experimental and quantum mechanical-calculated (QM) data (to be submitted for publication soon).
Topics Covered
- An overview and demonstration of the Crystal Optimiser and Molecule Optimiser functionalities.
- Description of work carried out on benchmarking force field results against experimental sublimation enthalpies and QM relative stabilities.
- Conclusions drawn from the benchmarking exercise, and subsequent recommendations for force field applications.
Key Takeaways
- You will learn how to use Crystal Optimiser and Molecule Optimiser within the Mercury UI to:
- optimise and calculate lattice energies of crystal structures.
- optimise and calculate CSD-derived scores of molecular geometries extracted from crystal structures.
- You will unnderstand how the implemented force fields perform against experimental and QM data.
Who Should Attend
- Crystallographers interested in applying “light” computational chemistry methods.
- Solid form scientists interested in studying the relative stabilities of polymorphs.