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The list of keyword regarding the shooting needs to be ended by the line
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
. The next
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
, the keyword
is
also found, each line contains
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
keyword,
each minimum configuration can be accepted with different tolerances.
- SADDLE TOLERANCES If the
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
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.
Next: Restricted Open-Shell Calculations
Up: Metadynamics
Previous: Shooting from a Saddle
Contents
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Costas Bekas
2008-09-04