在material studio中怎么得到一个分子能量最低构型

在material studio中得到一个分子能量最低构型:
function docker-enter() {
if [ -e $(dirname "$0")/nsenter ]; then
# with boot2docker, nsenter is not in the PATH but it is in the same folder
NSENTER=$(dirname “$0″)/nsenter
else
NSENTER=nsenter
fi
[ -z "$NSENTER" ] && echo “WARN Cannot find nsenter” && return
if [ -z "$1" ]; then
echo “Usage: `basename “$0″` CONTAINER [COMMAND [ARG]…]”
echo “”
echo “Enters the Docker CONTAINER and executes the specified COMMAND.”
echo “If COMMAND is not specified, runs an interactive shell in CONTAINER.”
else
PID=$(sudo docker inspect –format “{{.State.Pid}}” “$1″)
if [ -z "$PID" ]; then
echo “WARN Cannot find the given container”
return
fi
shift
OPTS=”–target $PID –mount –uts –ipc –net –pid”
if [ -z "$1" ]; then
# No command given.
# Use su to clear all host environment variables except for TERM,
# initialize the environment variables HOME, SHELL, USER, LOGNAME, PATH,
# and start a login shell.
#sudo $NSENTER “$OPTS” su – root
sudo $NSENTER –target $PID –mount –uts –ipc –net –pid su – root
else
# Use env to clear all host environment variables.
sudo $NSENTER –target $PID –mount –uts –ipc –net –pid env -i $@
fi
fi
}