2 echo "specify a directory for logging and save files"
6 if [ ! -f ./config ]; then
7 echo "no config file found"
11 [ ! -d $1 ] && mkdir $1
15 ./mdrun -c ./config -s $1
17 if [ "$?" == "0" ]; then
20 # whole simulation cell
21 #./visualize -w 640 -h 480 -d $1
24 ./visualize -w 640 -h 480 -d $1 \
25 -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \
26 -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
27 -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
31 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
35 cp -v config $1/config