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Protein-Ligand Benchmark Dataset for Free Energy Calculations
License: MIT License
This project forked from openforcefield/protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
License: MIT License
Two sets of network, allowing element changes and not allowing element changes
Two sets of network, allowing element changes and not allowing element changes
Based on the PLB systems, we should try to pick a range of different protein sizes & transformation types and effectively create a set of benchmark systems where we roughly know the number of atoms (+/- any random number in the water addition step).
The crystal structure 6HVI has a 6-O-phosphono-beta-D-fructofuranose (F6P), a pyrophosphate and a citrate as cofactors. Included here is the pyrophosphate and the F6P.
Some notes on things that could be changed in future releases of the PLB.
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