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openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
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MM Problem Molecules #5

Open jthorton opened 4 years ago

jthorton commented 4 years ago

This issue will list the indexs of the entries in the OpenFF Full Optimization Benchmark 1 OptimizationDataset which fail to run through the MM benchmark calculations along with the error.

Index reason
[o-]s(=o)(=s)[o-]-0 Missing force field parameters.
c(=o)(o)[o-]-0 Missing BCCs.