diff --git a/lib/__pycache__/cmmde_dcdftb.cpython-312.pyc b/lib/__pycache__/cmmde_dcdftb.cpython-312.pyc index 74ccf70..ea0b647 100644 Binary files a/lib/__pycache__/cmmde_dcdftb.cpython-312.pyc and b/lib/__pycache__/cmmde_dcdftb.cpython-312.pyc differ diff --git a/lib/__pycache__/cmmde_orca.cpython-312.pyc b/lib/__pycache__/cmmde_orca.cpython-312.pyc index 72a5789..43a87a1 100644 Binary files a/lib/__pycache__/cmmde_orca.cpython-312.pyc and b/lib/__pycache__/cmmde_orca.cpython-312.pyc differ diff --git a/lib/cmmde_orca.py b/lib/cmmde_orca.py index 4b61c4c..6392775 100644 --- a/lib/cmmde_orca.py +++ b/lib/cmmde_orca.py @@ -186,7 +186,10 @@ end print(' FREEHETEROATOMS {}'.format(free_heteroatoms),file=f) print(' FREENONHATOMS {}'.format(free_nonh_atoms),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(' FREEZECISTRANS {}'.format(freeze_cistrans),file=f) print(' FREEZEAMIDES {}'.format(freeze_amides),file=f)