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tobigithub / quantum-xtb

Benchmarks and examples for Grimme's semiempirical GFNn-xTB
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Add olestra GBSA for multiple solvents #16

Open tobigithub opened 4 years ago

tobigithub commented 4 years ago

Use runall-solvents.sh

Olestra GBSA optimization only works with

 ulimit -s unlimited