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lines changed Original file line number Diff line number Diff line change 1+ lead_contributor_orcid = " 0000-0001-9961-144X"
2+
3+ trajectory_file_name = " aaa"
4+
5+ structure_file_name = " bbb.txt"
6+
7+ topology_file_name = " bbb.txt"
8+
9+ temperature_kelvin = 5000
10+
11+ integration_timestep_fs = 0
12+
13+ software_name = " AMBER"
14+
15+ software_version = " 20"
16+
17+ toml_version = 2
18+
19+ short_description = " short "
20+
21+ pdb_id = " 5amx"
22+
23+ [[ligands ]]
24+ name = " FY8"
25+ smiles = ' Oc1ccc(Cl)cc1NC(=O)C2CCNCC2'
26+
27+ [[solvents ]]
28+ name = " Na"
29+ concentration_mol_liter = 2
30+
31+ [[solvents ]]
32+ name = " Cl"
33+ concentration_mol_liter = 0
34+
35+ [[contributors ]]
36+ name = " Geddy Lee"
37+ orcid = " 0000-2819-749X-0000"
38+ email = " gary@montreal.edu"
39+ institution = " University of Montreal"
40+
41+ [[additional_files ]]
42+ file_name = " bbb.txt"
43+ file_type = " ABC"
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