Correct the freezing bond for GOAT-REACT

3 months ago · 5110c9d0d5
parent 9ac789e8fd
commit 5110c9d0d5
3 changed files with 4 additions and 1 deletions
--- a/lib/pycache/cmmde_dcdftb.cpython-312.pyc
+++ b/lib/pycache/cmmde_dcdftb.cpython-312.pyc
--- a/lib/pycache/cmmde_orca.cpython-312.pyc
+++ b/lib/pycache/cmmde_orca.cpython-312.pyc
--- 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)