updated cyclic peptide builder script

deGrootLab · Jul 14, 2021 · 68dbdeb · 68dbdeb
1 parent 4a949e6
commit 68dbdeb
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/pmx/scripts/build_cyclic_top.py b/src/pmx/scripts/build_cyclic_top.py
@@ -241,8 +241,8 @@ def main(argv):
    cmd = 'gmx grompp -p ../topol.top -c box.pdb -f em.mdp -o em.tpr'
    os.system(cmd)
    # mdrun
-#   mdrun = '/usr/local/gromacs/2021/2021.2-impi2017-fftw337-gcc93-cuda11.1/bin/mdrun_threads'
-   mdrun = 'gmx mdrun'
+   mdrun = '/usr/local/gromacs/2021/2021.2-impi2017-fftw337-gcc93-cuda11.1/bin/mdrun_threads'
+#   mdrun = 'gmx mdrun'
    cmd = '{0} -s em.tpr -c minimized.pdb -v -ntomp 1 -ntmpi 1'.format(mdrun)
    os.system(cmd)
    # clean after