Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

LAMMPS TO GROMACS CONVERSION #399

Open
prisi20183 opened this issue Aug 15, 2024 · 0 comments
Open

LAMMPS TO GROMACS CONVERSION #399

prisi20183 opened this issue Aug 15, 2024 · 0 comments

Comments

@prisi20183
Copy link

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

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant