Christian Venturella

icon indicating a website link https://venturellac.github.io/

icon company Yale University PhD icon location New Haven, CT icon location PhD student developing computational methods for chemistry and materials science.

Results 2 issues of Christian Venturella

Venturellac dev ff upset plot

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## Code PR - [ yes ] I have read through the [contributing notes](https://github.com/plotly/plotly.py/blob/master/contributing.md) and understand the structure of the package. In particular, if my PR modifies code of `plotly.graph_objects`,...

GFN-FF timing information, optimization for MD

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I am running ONIOM molecular dynamics with GFN-FF as the low level and GFN2-XTB as the high level in ALPB solvent. Total system is ~5000 atoms, SQM region is ~60...

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method: GFN-FF