Download data/examples/Basic/3_MC_BinaryMixture_in_Box/simulation.input from introvoyz042/RASPA2: direct link, hf CLI and curl.
- Browser
- Download file 816 Bytes
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https://huggingface.co/datasets/introvoyz042/RASPA2/resolve/main/data/examples/Basic/3_MC_BinaryMixture_in_Box/simulation.input
- Command line
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hf download hf://datasets/introvoyz042/RASPA2/data/examples/Basic/3_MC_BinaryMixture_in_Box/simulation.input
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curl -L -o simulation.input https://huggingface.co/datasets/introvoyz042/RASPA2/resolve/main/data/examples/Basic/3_MC_BinaryMixture_in_Box/simulation.input
816 Bytes
| SimulationType MonteCarlo | |
| NumberOfCycles 10000 | |
| NumberOfInitializationCycles 2000 | |
| PrintEvery 100 | |
| Forcefield ExampleMoleculeForceField | |
| Box 0 | |
| BoxLengths 30 30 30 | |
| ExternalTemperature 300.0 | |
| Movies yes | |
| WriteMoviesEvery 10 | |
| Component 0 MoleculeName propane | |
| MoleculeDefinition ExampleDefinitions | |
| TranslationProbability 1.0 | |
| RotationProbability 1.0 | |
| ReinsertionProbability 1.0 | |
| CreateNumberOfMolecules 50 | |
| Component 1 MoleculeName butane | |
| MoleculeDefinition ExampleDefinitions | |
| TranslationProbability 1.0 | |
| RotationProbability 1.0 | |
| ReinsertionProbability 1.0 | |
| CreateNumberOfMolecules 50 | |