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Add user yaff #1297
Some new styles are implemented which are used in force fields generated by QuickFF, mainly aimed at the simulation of metal-organic frameworks.
Steven Vandenbrande, Center for Molecular Modeling, Ghent University
Backward compatibiliy is maintained.
All changes to the code are isolated in the USER-YAFF package. Correctness of energies, forces and virials was checked by comparing with the implementation of these styles in YAFF, our in-house MD code.
Post Submission Checklist
Please check the fields below as they are completed
Further Information, Files, and Links
The styles implemented in the USER-YAFF package are all present in YAFF: https://github.com/molmod/yaff
@stevenvdb thanks for your submission. As for creating the equation image files, I use:
As for adding to the documentation, the corresponding integration test fails, most likely due to false positives from the spell checker. Please do: