Traceback (most recent call last):
File "/Users/kutay.sezginel/anaconda3/envs/flex/bin/lammps-interface", line 33, in <module>
sys.exit(load_entry_point('lammps-interface', 'console_scripts', 'lammps-interface')())
File "/Users/kutay.sezginel/kutay/git/lammps_interface/lammps_interface/cli.py", line 17, in main
sim.assign_force_fields()
File "/Users/kutay.sezginel/kutay/git/lammps_interface/lammps_interface/lammps_main.py", line 441, in assign_force_fields
param = getattr(ForceFields, self.options.force_field)(**attr)
File "/Users/kutay.sezginel/kutay/git/lammps_interface/lammps_interface/ForceFields.py", line 3144, in __init__
self.compute_force_field_terms()
File "/Users/kutay.sezginel/kutay/git/lammps_interface/lammps_interface/ForceFields.py", line 53, in compute_force_field_terms
self.compute_atomic_pair_terms()
File "/Users/kutay.sezginel/kutay/git/lammps_interface/lammps_interface/ForceFields.py", line 62, in compute_atomic_pair_terms
self.pair_terms(n, data, self.cutoff, charges=charges)
File "/Users/kutay.sezginel/kutay/git/lammps_interface/lammps_interface/ForceFields.py", line 3152, in pair_terms
data['pair_potential'].eps = UFF4MOF_DATA[data['force_field_type']][3]
KeyError: 'S_3'
S_3+2 ch3sch3 Bent two-coordinated sulfur (sp3), two single bonds
S_3+4 socl2 Pyramidal three-coordinated hypervalent sulfur
S_3+6 so2cl2 Tetrahedral four-coordinated hypervalent sulfur
It seems like in UFF S_3+6 is selected by default, I am not sure why that's the case. I think both of these force fields should have a special case for the sulfur atom. Would something like this work? (Assuming lone pair electrons are not counted as neighbors)
See the trace for UFF4MOF:
There are 3 different S_3 atom types for UFF4MOF:
which correspond to the following geometries
It seems like in UFF
S_3+6
is selected by default, I am not sure why that's the case. I think both of these force fields should have a special case for the sulfur atom. Would something like this work? (Assuming lone pair electrons are not counted as neighbors)I would be willing to make that change and open a PR if you think the solution above makes sense.