Correct the freezing bond for GOAT-REACT

main
Aditya Wibawa Sakti 1 month ago
parent 9ac789e8fd
commit 5110c9d0d5
  1. BIN
      lib/__pycache__/cmmde_dcdftb.cpython-312.pyc
  2. BIN
      lib/__pycache__/cmmde_orca.cpython-312.pyc
  3. 5
      lib/cmmde_orca.py

@ -186,7 +186,10 @@ end
print(' FREEHETEROATOMS {}'.format(free_heteroatoms),file=f) print(' FREEHETEROATOMS {}'.format(free_heteroatoms),file=f)
print(' FREENONHATOMS {}'.format(free_nonh_atoms),file=f) print(' FREENONHATOMS {}'.format(free_nonh_atoms),file=f)
print(' FREEFRAGMENTS {}'.format(free_fragments),file=f) print(' FREEFRAGMENTS {}'.format(free_fragments),file=f)
print(' FREEZEBONDS {}'.format(freeze_bonds),file=f) if job == 'GOAT-REACT' or job == 'goat-react':
print(' FREEZEBONDS False',file=f)
else:
print(' FREEZEBONDS {}'.format(freeze_bonds),file=f)
print(' FREEZEANGLES {}'.format(freeze_angles),file=f) print(' FREEZEANGLES {}'.format(freeze_angles),file=f)
print(' FREEZECISTRANS {}'.format(freeze_cistrans),file=f) print(' FREEZECISTRANS {}'.format(freeze_cistrans),file=f)
print(' FREEZEAMIDES {}'.format(freeze_amides),file=f) print(' FREEZEAMIDES {}'.format(freeze_amides),file=f)

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