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I get below error when try to convert to gromacs.
Please advice
INFO 2024-08-14 22:16:42 Beginning InterMol conversion
INFO 2024-08-14 22:16:42 InterMol is research software. If you make use of InterMol in scientific publications please cite the following reference:
Shirts, M.R., Klein, C., Swails, J.M. et al. J Comput Aided Mol Des (2016). doi:10.1007/s10822-016-9977-1
WARNING 2024-08-14 22:16:42 Keyword dimension not set, using LAMMPS default value 3
WARNING 2024-08-14 22:16:42 Keyword boundary not set, using LAMMPS default value p p p
WARNING 2024-08-14 22:16:42 Keyword pair_modify not set, using LAMMPS default value mix geometric shift no table 12 tabinner sqrt(2.0) tail no compute yes
WARNING 2024-08-14 22:16:42 Keyword improper_style not set, using LAMMPS default value none
Traceback (most recent call last):
File "/home/rsivara/InterMol/intermol/convert2.py", line 862, in
main()
File "/home/rsivara/InterMol/intermol/convert2.py", line 233, in main
system, prefix = _load_lammps(lammps_in=lammps_in)
File "/home/rsivara/InterMol/intermol/convert2.py", line 624, in _load_lammps
system = lmp.load(in_file=lammps_in)
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 34, in load
return parser.read()
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 315, in rea d
self.read_data(self.data_file)
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 436, in rea d_data
parsable_keywordskeyword
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 820, in par se_bonds
self.parse_force(data_lines, self.bond_classes,
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 814, in par se_force
paraminfo = force_classes[coeff_num]
KeyError: 13
The text was updated successfully, but these errors were encountered:
Hi,
I get below error when try to convert to gromacs.
Please advice
INFO 2024-08-14 22:16:42 Beginning InterMol conversion
INFO 2024-08-14 22:16:42 InterMol is research software. If you make use of InterMol in scientific publications please cite the following reference:
Shirts, M.R., Klein, C., Swails, J.M. et al. J Comput Aided Mol Des (2016). doi:10.1007/s10822-016-9977-1
WARNING 2024-08-14 22:16:42 Keyword dimension not set, using LAMMPS default value 3
WARNING 2024-08-14 22:16:42 Keyword boundary not set, using LAMMPS default value p p p
WARNING 2024-08-14 22:16:42 Keyword pair_modify not set, using LAMMPS default value mix geometric shift no table 12 tabinner sqrt(2.0) tail no compute yes
WARNING 2024-08-14 22:16:42 Keyword improper_style not set, using LAMMPS default value none
Traceback (most recent call last):
File "/home/rsivara/InterMol/intermol/convert2.py", line 862, in
main()
File "/home/rsivara/InterMol/intermol/convert2.py", line 233, in main
system, prefix = _load_lammps(lammps_in=lammps_in)
File "/home/rsivara/InterMol/intermol/convert2.py", line 624, in _load_lammps
system = lmp.load(in_file=lammps_in)
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 34, in load
return parser.read()
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 315, in rea d
self.read_data(self.data_file)
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 436, in rea d_data
parsable_keywordskeyword
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 820, in par se_bonds
self.parse_force(data_lines, self.bond_classes,
File "/home/rsivara/.conda/envs/newparmed/lib/python3.9/site-packages/intermol-0.1.2+0.g8d77a4f.dirty-py3.9.egg/intermol/lammps/lammps_parser.py", line 814, in par se_force
paraminfo = force_classes[coeff_num]
KeyError: 13
The text was updated successfully, but these errors were encountered: