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quick fix to test atomistic systems

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Robin
2025-08-11 23:11:35 +02:00
parent 93d0625ca6
commit 22e12c05d2
11 changed files with 3101 additions and 17 deletions
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10
create_emin.sh
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@@ -24,11 +24,11 @@ rm -r "$simdir" 2>/dev/null
mkdir "$simdir"
cp topology.top "$simdir/"
../replace_params.sh params.ini topology.top --output "$simdir/topology.top"
../replace_params.sh params_emin.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp"
../replace_params.sh params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp"
cp ../run.sh "$simdir/"
cp "../gro_$(get_ini_value params.ini params model).gro" "$simdir/gro_start.gro"
"$(dirname $0)/replace_params.sh" params.ini topology.top --output "$simdir/topology.top"
"$(dirname $0)/replace_params.sh" params_emin.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp"
"$(dirname $0)/replace_params.sh" params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp"
cp "$(dirname $0)/run.sh" "$simdir/"
cp "$(dirname $0)/templates/gro_$(get_ini_value params.ini params model).gro" "$simdir/gro_start.gro"
echo "emstep = 0.001" >> $simdir/mdp_parameters.mdp