Use Sire soft-core defaults, not those from SOMD1.

OpenBioSim · Sep 27, 2024 · def7b49 · def7b49
1 parent 430648e
commit def7b49
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/somd2/config/_config.py b/src/somd2/config/_config.py
@@ -97,9 +97,9 @@ def __init__(
         lambda_schedule="standard_morph",
         charge_scale_factor=0.2,
         swap_end_states=False,
-        coulomb_power=1.0,
+        coulomb_power=0.0,
         shift_coulomb="1A",
-        shift_delta="1A",
+        shift_delta="2A",
         restraints=None,
         constraint="h_bonds",
         perturbable_constraint="h_bonds_not_heavy_perturbed",