Add consistent minimisation settings. [closes #255]

OpenBioSim · Oct 29, 2024 · 53182c3 · 53182c3
1 parent 32f27a4
commit 53182c3
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/src/sire/mol/_dynamics.py b/src/sire/mol/_dynamics.py
@@ -700,8 +700,8 @@ def run_minimisation(
         max_restarts: int = 10,
         max_ratchets: int = 20,
         ratchet_frequency: int = 500,
-        starting_k: float = 100.0,
-        ratchet_scale: float = 2.0,
+        starting_k: float = 400.0,
+        ratchet_scale: float = 10.0,
         max_constraint_error: float = 0.001,
         timeout: str = "300s",
     ):
@@ -1254,8 +1254,8 @@ def minimise(
         max_restarts: int = 10,
         max_ratchets: int = 20,
         ratchet_frequency: int = 500,
-        starting_k: float = 100.0,
-        ratchet_scale: float = 2.0,
+        starting_k: float = 400.0,
+        ratchet_scale: float = 10.0,
         max_constraint_error: float = 0.001,
         timeout: str = "300s",
     ):