params
Simple UFF parameter assignment for chmpy Crystal and Molecule objects using EEQ coordination numbers.
assign_uff_type_from_coordination(atomic_num, coord_num)
Assign UFF atom type based on atomic number and EEQ coordination number.
Parameters:
Name | Type | Description | Default |
---|---|---|---|
atomic_num
|
Atomic number |
required | |
coord_num
|
EEQ coordination number (float) |
required |
Returns:
Type | Description |
---|---|
UFF atom type string |
Source code in chmpy/ff/params.py
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crystal_uff_params(crystal, force_field='uff')
get_uff_parameters(obj, force_field='uff')
Get UFF atom types and parameters for Crystal or Molecule object.
Parameters:
Name | Type | Description | Default |
---|---|---|---|
obj
|
Crystal or Molecule object |
required | |
force_field
|
"uff" or "uff4mof" |
'uff'
|
Returns:
Name | Type | Description |
---|---|---|
tuple |
(atom_types, parameters) atom_types: dict {atom_idx: uff_type} parameters: dict {atom_idx: {"sigma": float, "epsilon": float}} |
Source code in chmpy/ff/params.py
load_lj_params()
molecule_uff_params(molecule, force_field='uff')
print_uff_summary(obj, force_field='uff')
Print a summary of UFF atom types and parameters.
Parameters:
Name | Type | Description | Default |
---|---|---|---|
obj
|
Crystal or Molecule object |
required | |
force_field
|
"uff" or "uff4mof" |
'uff'
|