Mercurial > repos > fmercuri > gmx_npt_daimoners

diff npt.xml @ 6:76856152f47a draft default tip

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author fmercuri
date Mon, 28 Jun 2021 10:47:56 +0000
parents 7e1cfe0c55de
children
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--- a/npt.xml	Mon Jun 28 10:44:34 2021 +0000
+++ b/npt.xml	Mon Jun 28 10:47:56 2021 +0000
@@ -19,7 +19,7 @@
         ln -s '$top_input' ./top_input.top &&
         ln -s '$itp_input' ./posres.itp &&
 
-        gmx grompp -f ./npt.mdp -c ./nvt.gro -r ./nvt.gro -t ./nvt.cpt -p ./top_input.top -o npt.tpr &>> verbose.txt &&
+        gmx grompp -f ./npt.mdp -c ./nvt.gro -r ./nvt.gro -t ./nvt.cpt -p ./top_input.top -o npt.tpr -maxwarn 4 &>> verbose.txt &&
         gmx mdrun -deffnm npt &>> verbose.txt
 
         #if $str == 'pdb' or $str == 'both'