MDSTEPS

This keyword controls the steps of the molecular dynamic (MD) simulation

MAX=

Maximum number of MD steps. The default is 1.

OUT=

Step interval to update the deMon.mol file. The default is 10.

SOUT=

Step interval to update the deMon.out file. The default is 1.

MDRST=

Step interval to update the deMon.qmd file. The default is 1.

TSIM=

Maximum MD run time in ps.