Changed the default forcefield to OPLSAA

molssi-seamm · Oct 25, 2024 · 2cf5ffc · 2cf5ffc
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,8 @@
 =======
 History
 =======
+2024.10.25 -- Changed the default forcefield to OPLSAA
+
 2024.6.30 -- Bugfix: Error submitting jobs with local forcefield files.
 
 2024.6.29 -- Bugfix: factor of 2 for dihedrals and impropers in ligpargen

diff --git a/forcefield_step/forcefield_parameters.py b/forcefield_step/forcefield_parameters.py
@@ -66,7 +66,7 @@ class ForcefieldParameters(seamm.Parameters):
             "help_text": "What to do with the forcefield.",
         },
         "forcefield_file": {
-            "default": forcefields[0],
+            "default": "oplsaa.frc",
             "kind": "enumeration",
             "default_units": "",
             "enumeration": tuple(forcefields),