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.