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| Name | Last modified | Size | Description |
|---|---|---|---|---|
| Parent Directory | - | ||
| amber/ | 2017-06-15 22:57 | - | |
| charmm/ | 2017-06-15 22:57 | - | |
| gromacs_analysis/ | 2021-02-12 15:53 | - | |
| gromacs_mdpfiles/ | 2021-02-12 15:53 | - | |
| notebooks/ | 2021-02-12 15:53 | - | |
| primary-data/ | 2021-02-12 15:53 | - | |
| scripts/ | 2021-02-12 15:53 | - | |
| simulation_comparison_input/ | 2021-02-12 15:53 | - | |
| smiles_to_cid.json | 2021-02-12 15:53 | 23K | |
| README.md | 2021-02-12 15:53 | 25K | |
| iupac_to_cid.json | 2021-02-12 15:53 | 25K | |
| smiles_to_cid.pickle | 2021-02-12 15:53 | 30K | |
| iupac_to_cid.pickle | 2021-02-12 15:53 | 32K | |
| groups.txt | 2021-02-12 15:53 | 43K | |
| database.txt | 2021-02-12 15:53 | 142K | |
| sdffiles.tar.gz | 2021-02-12 15:53 | 228K | |
| mol2files_gaff.tar.gz | 2021-02-12 15:53 | 241K | |
| mol2files_sybyl.tar.gz | 2021-02-12 15:53 | 259K | |
| database.pickle | 2021-02-12 15:53 | 362K | |
| database.json | 2021-02-12 15:53 | 606K | |
| charmm.tar.gz | 2021-02-12 15:53 | 771K | |
| gromacs.tar.gz | 2021-02-12 15:53 | 812K | |
| lammps.tar.gz | 2021-02-12 15:53 | 827K | |
| amber.tar.gz | 2021-02-12 15:53 | 1.0M | |
| gromacs_original.tar.gz | 2021-02-12 15:53 | 1.0M | |
| desmond.tar.gz | 2021-02-12 15:53 | 1.3M | |
| gromacs_solvated.tar.gz | 2021-02-12 15:53 | 37M | |