From 68dbdebef63a0ba4a3c8bd03cb16e79bb4a7a4e8 Mon Sep 17 00:00:00 2001 From: vgapsys Date: Wed, 14 Jul 2021 11:34:57 +0200 Subject: [PATCH] updated cyclic peptide builder script --- src/pmx/scripts/build_cyclic_top.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pmx/scripts/build_cyclic_top.py b/src/pmx/scripts/build_cyclic_top.py index 5df4c1c5..104f7a96 100755 --- 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