From cbedd1a591ef5d01a1cc7e8fb4f700a363b57fee Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 16 Jul 2024 11:22:38 +0000
Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 .../protocols/gromacs_md/md_settings.py       | 19 +++++++++++--------
 1 file changed, 11 insertions(+), 8 deletions(-)

diff --git a/openfe_gromacs/protocols/gromacs_md/md_settings.py b/openfe_gromacs/protocols/gromacs_md/md_settings.py
index 1d702e3..4b37c2e 100644
--- a/openfe_gromacs/protocols/gromacs_md/md_settings.py
+++ b/openfe_gromacs/protocols/gromacs_md/md_settings.py
@@ -687,9 +687,9 @@ class EMSimulationSettings(SimulationSettings):
     """
     Initial step size. Default 0.01 * unit.nanometer
     """
-    tcoupl = 'no'
-    pcoupl = 'no'
-    gen_vel = 'no'
+    tcoupl = "no"
+    pcoupl = "no"
+    gen_vel = "no"
 
 
 class EMOutputSettings(OutputSettings):
@@ -702,9 +702,10 @@ class NVTSimulationSettings(SimulationSettings):
     """
     Settings for MD simulation in the NVT ensemble.
     """
+
     nsteps = 50000  # 100ps
-    pcoupl = 'no'
-    gen_vel = 'yes'
+    pcoupl = "no"
+    gen_vel = "yes"
 
 
 class NVTOutputSettings(OutputSettings):
@@ -717,16 +718,18 @@ class NPTSimulationSettings(SimulationSettings):
     """
     Settings for MD simulation in the NPT ensemble.
     """
-    pcoupl = 'Parrinello-Rahman'
-    pcoupltype = 'isotropic'
+
+    pcoupl = "Parrinello-Rahman"
+    pcoupltype = "isotropic"
     ref_p = 1.01325 * unit.bar
-    gen_vel = 'no'  # If continuation from NVT simulation
+    gen_vel = "no"  # If continuation from NVT simulation
 
 
 class NPTOutputSettings(OutputSettings):
     """
     Output Settings for the MD simulation in the NPT ensemble.
     """
+
     nstxout = 5000
     nstvout = 5000
     nstfout = 5000