diff --git a/scripts/gromacs/gromacs.py b/scripts/gromacs/gromacs.py
index 82ed1fb..c548296 100644
--- a/scripts/gromacs/gromacs.py
+++ b/scripts/gromacs/gromacs.py
@@ -18,6 +18,7 @@ import logging
 import shlex
 import subprocess
 import shutil
+import multiprocessing as mp
 
 GRO_FILE_DIR = "/home/wukevin/software/md_template/mdp/"
 
@@ -85,7 +86,7 @@ def run_gromacs(
     # come to "room temperature"
     grompp_cmd = f"{gmx} grompp -f {gro_file_dir}nvt.mdp -c em.gro -r em.gro -p topol.top -o nvt.tpr"
     subprocess.call(shlex.split(grompp_cmd))
-    nvt_cmd = f"{gmx} mdrun -deffnm nvt"
+    nvt_cmd = f"{gmx} mdrun -ntmpi 1 -ntomp {mp.cpu_count()} -nb gpu -pin on -deffnm nvt"
     subprocess.call(shlex.split(nvt_cmd))
 
     # NPT
@@ -93,13 +94,17 @@ def run_gromacs(
         f"{gmx} grompp -f {gro_file_dir}npt.mdp -c nvt.gro -o npt.tpr -p topol.top"
     )
     subprocess.call(shlex.split(grompp_cmd))
-    npt_cmd = f"{gmx} mdrun -ntmpi 1 -ntomp 32 -pin on -deffnm npt"
+    npt_cmd = (
+        f"{gmx} mdrun -ntmpi 1 -ntomp {mp.cpu_count()} -nb gpu -pin on -deffnm npt"
+    )
     subprocess.call(shlex.split(npt_cmd))
 
     # Production run
     grompp_cmd = f"{gmx} grompp -f {gro_file_dir}md.mdp -c npt.gro -t npt.cpt -p topol.top -o prod.tpr"
     subprocess.call(shlex.split(grompp_cmd))
-    prod_cmd = f"{gmx} mdrun -ntmpi 1 -ntomp 32 -pin on -deffnm prod"
+    prod_cmd = (
+        f"{gmx} mdrun -ntmpi 1 -ntomp {mp.cpu_count()} -nb gpu -pin on -deffnm prod"
+    )
     subprocess.call(shlex.split(prod_cmd))
 
     # Produce a PDB of final structure