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The following table describes the keywords which apply to both minimization and dynamics. See Non-bonded Interactions, for a more detailed description of the non-bonded options. See Hydrogen Bonds, for more information on hydrogen bonds.
Keyword Default Purpose
NSTEP 100 The number of steps to be taken. For minimization, this
is the number of cycles of minimization, not the
number of energy evaluations. For dynamics, this is
the number of dynamics steps which is also equal to
the number of energy evaluations.
INBFRQ 50 The frequency of regenerating the non-bonded list.
The list is regenerated if the current step number
modulo INBFRQ is zero and if INBFRQ is non-zero.
Specifying zero prevents the non-bonded list from being
regenerated at all.
IHBFRQ 50 The frequency of regenerating the hydrogen bond list.
Analogous to INBFRQ.
non-bond- The specifications for generating the non-bonded list.
-spec
hbond- The specifications for generating the hydrogen bond list.
-spec
IPRINT 0 If given a non-zero value, causes the printing of
all contributions to the energy whose atoms are less
than IMAXP, more or less, every IPRINT cycles. Useful
in debugging although somewhat obsolete since the
analysis facility can provide the same information in
a more readable form. There may be bugs in the
frequency of when the printing occurs.
IMAXP 0 In conjunction with IPRINT, causes the print out of
contributions to the energy. This keyword determines
the largest atom number which has its contributions
printed. In some cases the check is made on all atoms
in the interaction; in others, the check is made on
just the first.
NPRINT 1 The frequency with which energies are printed during
course of dynamics or ABNR minimization.