runmd

   1 if [ -z "$1" ]; then
   2         echo "specify a directory for logging and save files"
   3         exit
   4 fi
   5
   6 if [ ! -f ./config ]; then
   7         echo "no config file found"
   8         exit
   9 fi
  10
  11 [ ! -d $1 ] && mkdir $1
  12
  13 ./clean $1
  14
  15 ./mdrun -c ./config -s $1
  16
  17 if [ "$?" == "0" ]; then
  18         #./perms
  19         if [ "$1" ] ; then
  20                 # whole simulation cell
  21                 #./visualize -w 640 -h 480 -d $1
  22
  23                 # center unit cell
  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 \
  28                             -r 0.6 -B 0.1
  29
  30                 # old rasmol
  31                 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
  32                 ./ppm2avi $1
  33
  34                 # copy config
  35                 cp -v config $1/config
  36         fi
  37 fi