Keywords

The list of keyword regarding the shooting needs to be ended by the line
$END$ $SADDLE$
Other keywords are:

• KNOWN_MINIMA The values of the CV, which characterize the known basin of attraction, are read from the following lines. The first line after the keyword contains the number of the known minima $NCVMIN$ . The next $NCVMIN$ lines contain the set of values for each of these minima. The list of the values must keep the same order used in the definition of the CV. If on the same line as $KNOWN\_MINIMA$ , the keyword $EXTENDED$ is also found, each line contains $NCOLVAR$ more entries, which are the tolerances for the acceptance of the corresponding minimum configuration (the order of the tolerances must be the same as the one for the CV values). By using the $EXTENDED$ keyword, each minimum configuration can be accepted with different tolerances.
• SADDLE TOLERANCES If the $EXTENDED$ keyword is not used, one single set of tolerances (one for each CV) can be given by using this keyword. The tolerances are read from the next line in the same order used for the CV definition. Otherwise, default values are assigned at each tolerance.
• MAXSEARCH The maximum number of trials, where a new MD trajectory is generated, is read from the next line. At each trial, the MD starts from the same initial coordinates, whereas the initial velocities are randomly generated at every new restart. During one trials, every $NSTEP$ the actual values of the CV are checked and compared to the values given for the known minima. If all the values of one of these minima are satisfied within the given tolerances, the MD is stopped and restarted for the next trial.
• STEPCHECK The number of MD steps between two consecutive checks is read from the next.
• MAXCHECKS The maximum number of checks for each trial is read from the next line.