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| .gitignore | |
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| .pre-commit-config.yaml | |
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| .travis.yml | |
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| LICENSE | |
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| MANIFEST.in | |
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| README.md | |
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| basesetup.py | 284 | C 1 day |
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| benchmarks/abl-explicit/abl_ref.pdb | |
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| benchmarks/abl-explicit/autocorrelation.txt | |
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| benchmarks/abl-explicit/benchmark.png | |
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| benchmarks/abl-explicit/benchmark.prof | |
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| benchmarks/abl-explicit/benchmark.txt | |
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| benchmarks/abl-explicit/callgraph.dot | |
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| benchmarks/abl-explicit/complex.cpin | |
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| benchmarks/abl-explicit/complex.pdb | |
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| benchmarks/abl-explicit/min.pdb | |
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| benchmarks/abl-explicit/pot_energies.txt | |
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| benchmarks/abl-explicit/states.txt | |
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| benchmarks/abl-explicit/summary.txt | |
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| benchmarks/abl-explicit/tleap.in | |
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| benchmarks/abl-implicit/abl_ref.pdb | |
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| benchmarks/abl-implicit/autocorrelation.txt | |
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| benchmarks/abl-implicit/benchmark.png | |
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| benchmarks/abl-implicit/benchmark.prof | |
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| benchmarks/abl-implicit/benchmark.txt | |
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| benchmarks/abl-implicit/benchmark_cache.png | |
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| benchmarks/abl-implicit/benchmark_cache.prof | |
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| benchmarks/abl-implicit/benchmark_cache.txt | |
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| benchmarks/abl-implicit/callgraph.dot | |
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| benchmarks/abl-implicit/callgraph.dot.ps | |
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| benchmarks/abl-implicit/complex.cpin | |
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| benchmarks/abl-implicit/complex.inpcrd | |
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| benchmarks/abl-implicit/complex.pdb | |
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| benchmarks/abl-implicit/complex.prmtop | |
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| benchmarks/abl-implicit/min.pdb | |
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| benchmarks/abl-implicit/pot_energies.txt | |
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| benchmarks/abl-implicit/pot_energies_cache.txt | |
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| benchmarks/abl-implicit/states.txt | |
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| benchmarks/abl-implicit/states_cache.txt | |
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| benchmarks/abl-implicit/summary.txt | |
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| benchmarks/abl-implicit/summary_cache.txt | |
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| benchmarks/abl-implicit/tleap.in | |
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| benchmarks/analyze_benchmark.sh | |
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| benchmarks/analyze_timeseries.py | 38 | A 3 hrs |
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| benchmarks/benchmarker.py | 83 | A 45 mins |
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| benchmarks/dhfr-explicit/5dfr.pdb | |
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