dynamics_template_orca

#! MD B97-3c CPCM
! MD XTB2 ALPB(water)
#! MD BLYP D3 def2-SVP def2/J CPCM
%maxcore  24000
%pal nprocs  12 end
%md
#restart ifexists  # Continue MD by reading [basename].mdrestart if it exists. In this case "initvel" should be commented
#minimize  # Do minimization prior to MD simulation
 timestep 0.5_fs  # This stepsize is safe at several hundreds of Kelvin
 initvel itvl_K no_overwrite # Assign velocity according to temperature for atoms whose velocities are not available
 thermostat CSVR tartemp_K timecon 10.0_fs  # Target temperature and coupling time constant
 dump position stride 1 format xyz filename "pos.xyz"  # Dump position every "stride" steps
#dump force stride 1 format xyz filename "force.xyz"  # Dump force every "stride" steps
#dump velocity stride 1 format xyz filename "vel.xyz"  # Dump velocity every "stride" steps
#dump gbw stride 20 filename "wfn"  # Dump wavefunction to "wfn[step].gbw" files every "stride" steps
 run  runsteps  CenterCOM # Number of MD steps
end
#%cpcm
#  smd true
#  SMDsolvent "WATER"
#end
* xyzfile carga mult min.xyz