Mercurial > repos > fmercuri > gmx_nvt_daimoners

changeset 3:6944c73fe6f9 draft default tip

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Uploaded
author fmercuri
date Mon, 28 Jun 2021 10:24:56 +0000
parents c549135d400b
children
files nvt.xml
diffstat 1 files changed, 1 insertions(+), 1 deletions(-) [+]
line wrap: on
line diff
--- a/nvt.xml	Mon Jun 28 10:17:49 2021 +0000
+++ b/nvt.xml	Mon Jun 28 10:24:56 2021 +0000
@@ -18,7 +18,7 @@
         ln -s '$top_input' ./top_input.top &&
         ln -s '$itp_input' ./posres.itp &&
 
-        gmx grompp -f ./nvt.mdp -c ./em.gro -r ./em.gro -p ./top_input.top -o nvt.tpr &>> verbose.txt &&
+        gmx grompp -f ./nvt.mdp -c ./em.gro -r ./em.gro -p ./top_input.top -o nvt.tpr -maxwarn 4 &>> verbose.txt &&
         gmx mdrun -deffnm nvt &>> verbose.txt
         
         #if $str == 'pdb' or $str == 'both'