输入文件：
! B97-3c noautostart miniprint nopop
%maxcore 10000
%pal nprocs 10 end
%md
Manage_Region active Define 0..53,120..125
timestep 1.0_fs # This stepsize is safe at several hundreds of Kelvin
initvel 298.15_K no_overwrite # Assign velocity according to temperature for atoms whose velocities are not available
thermostat CSVR 298.15_K timecon 30.0_fs # Target temperature and coupling time constant
dump position stride 1 format xyz filename "pos.xyz" # Dump position every "stride" steps
constraint add center 0..125
run 2000 CenterCOM # Number of MD steps. Remove motion of center of mass
#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
#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