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 cp -v config $1/config
17 time ./mdrun -c ./config -s $1
19 if [ "$?" == "0" ]; then
22 # whole simulation cell
23 #./visualize -w 640 -h 480 -d $1
26 ./visualize -w 640 -h 480 -d $1 \
27 -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \
28 -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
29 -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
33 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1