5 if [ ! -f ./config ]; then
9 [ ! -d $1 ] && mkdir $1
13 cp -v config $1/config
21 ./mdrun -c ./config -s $1
28 if [ "$?" == "0" ]; then
31 # whole simulation cell
32 #./visualize -w 640 -h 480 -d $1
35 #./visualize -w 640 -h 480 -d $1 \
36 # -nll -2.4 -2.4 -2.4 -fur 3.8 3.8 3.8 \
37 # -b -2.03 -2.03 -2.03 3.39 3.39 3.39 \
38 # -r 0.6 -c 0.5 -11.0 2.5 -B 0.1
41 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1