Published September 11, 2019
| Version v1
Presentation
Open
Parameterization Perspective II: The Property Estimator
Description
Simon Boothroyd presents his work on automation of property estimation for force field parameter fitting and benchmarking as a part of the Open Force Field infrastructure. PropertyEstimator has been integrated with ForceBalance.
The uploaded material contains presentation slides and video.
Files
05-SBoothroyd-PropertyEstimator.mp4
Files
(24.4 MB)
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Additional details
Related works
- Has part
- https://youtu.be/MBijNBgQJPE (URL)
- References
- https://github.com/openforcefield/propertyestimator (URL)