Commit bcbb3052 authored by Luca's avatar Luca
Browse files

New polishing, including Bryan's notes

parent 3e6ac444
...@@ -160,6 +160,17 @@ ...@@ -160,6 +160,17 @@
"superNames": [ "superNames": [
"section_interaction" "section_interaction"
] ]
}, {
"description": "Reference to the topology and force fields to be used.",
"dtypeStr": "r",
"name": "method_to_topology_ref",
"referencedSections": [
"section_topology"
],
"shape": [],
"superNames": [
"section_method"
]
}, { }, {
"description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.", "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
"dtypeStr": "i", "dtypeStr": "i",
...@@ -188,7 +199,7 @@ ...@@ -188,7 +199,7 @@
"section_molecule_constraint" "section_molecule_constraint"
] ]
}, { }, {
"description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_molecule.", "description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
"dtypeStr": "i", "dtypeStr": "i",
"name": "molecule_interaction_atoms", "name": "molecule_interaction_atoms",
"shape": [ "shape": [
...@@ -394,6 +405,16 @@ ...@@ -394,6 +405,16 @@
"superNames": [ "superNames": [
"section_molecule_type" "section_molecule_type"
] ]
}, {
"description": "Some parameters that describe a constraint",
"kindStr": "type_abstract_document_content",
"name": "settings_constraint",
"superNames": []
}, {
"description": "Some parameters that describe a bonded interaction.",
"kindStr": "type_abstract_document_content",
"name": "settings_interaction",
"superNames": []
}, { }, {
"description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).", "description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
"dtypeStr": "C", "dtypeStr": "C",
......
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