MDYNAMICS

This keyword activates the Born-Oppenheimer molecular dynamic (BOMD) simulation

RESTA

Restart previous molecular dynamics simulation using information of deMon.qmd file

ZERO

Start a trajectory with initial velocities of the nuclei set to zero. This is the default.

RANDOM=

Start a trajectory using random initial velocities, which have no net momentum or angular momentum and give the requested temperature specified after =.

RAN

Start a trajectory using random initial velocities, which have no net momentum or angular momentum and give the initial temperature of MDTEMP keyword.

READ

Start a new MD trajectory. Velocities of the nuclei are given in Cartesian form in the input file, immediately following the MDYNAMICS keyword.

RESET

This option resets all averages and the MD step of the trajectory. It only makes sense with the RESTART option, otherwise it has no effect.

WALL=

This option imposes a spherical potential around the system during an MD simulation. It only makes sense for a finite size system. The radius of the wall has to be provided in angstrom. The definition of the wall is ENER*(r-WALL)**EXP. WARNING: the wall is centered at the c.o.m. of the system which has to be in (0,0,0). The calculation will stop if not KEEPCOM=.true. or if OUT_PBC=.true.

ENER=

the ENER parameter in the definition of the wall. Value is in Hartree

EXP=

the EXP parameter in the definition of the wall.