From ad230698b27c519af8a4f89a48c91c5bb12e179a Mon Sep 17 00:00:00 2001
From: Marcus Wieder <31651017+wiederm@users.noreply.github.com>
Date: Wed, 5 Jun 2024 16:43:48 +0200
Subject: [PATCH] chore: Refactor StabilityTest class and update temperature
 calculation in protocols.py (#29)

---
 guardowl/protocols.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/guardowl/protocols.py b/guardowl/protocols.py
index a82d1a6..f216e7a 100644
--- a/guardowl/protocols.py
+++ b/guardowl/protocols.py
@@ -160,7 +160,7 @@ def _setup_simulation(
             log.info("Running Simulated Annealing MD...")
             # every 100 steps raise the temperature by 10 K, ending at simulation temperatue
             for temp in np.linspace(
-                0, parameters.temperature.unit_in_quantity(unit.kelvin), 10
+                0, parameters.temperature, 10
             ):
                 sim.step(100)
                 temp = unit.Quantity(temp, unit.kelvin)