added more flexible dihedrals

selimsami · Sep 13, 2024 · 92a5c62 · 92a5c62
1 parent 4950921
commit 92a5c62
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/qforce/forcefield/openmm.py b/qforce/forcefield/openmm.py
@@ -18,7 +18,7 @@ class OpenMM(ForcefieldSettings):
             'cross_dihed_angle': ('periodic', 'cos_cube', False),
             'cross_dihed_bond': ('periodic', 'cos_cube', False),
             'cross_dihed_angle_angle': ('periodic', 'cos_cube', False),
-            'dihedral/flexible': True,
+            'dihedral/flexible': ('periodic', 'cos_cube', False),
             'dihedral/rigid': True,
             'dihedral/improper': True,
             'dihedral/inversion': True,

diff --git a/qforce/molecule/dihedral_terms.py b/qforce/molecule/dihedral_terms.py
@@ -188,10 +188,10 @@ class DihedralTerms(TermFactory):
     _term_types = {
         'rigid': RigidDihedralTerm,
         'improper': ImproperDihedralTerm,
-        'flexible': PeriodicDihedralTerm, # CosCubeDihedralTerm,# ,RBDihedralTerm
-        # 'periodic': PeriodicDihedralTerm,
-        # 'cos_cube': CosCubeDihedralTerm,
-        # },
+        'flexible': { # PeriodicDihedralTerm, # CosCubeDihedralTerm,# ,RBDihedralTerm
+            'periodic': PeriodicDihedralTerm,
+            'cos_cube': CosCubeDihedralTerm,
+        },
         'inversion': InversionDihedralTerm,
         'pitorsion': PiTorsionDihedralTerm,
     }