POMASS = 12.011 4.0 35.453 

############################# MD setting #####################################
IBRION=0                                           # MD simulation
NSW=100000                                         # number of steps
POTIM=1                                            # integration step
TEBEG=600                                          # simulation temperature
MDALGO=1                                           # metaDynamics with Andersen thermostat
ANDERSEN_PROB=0.05                                 # collision probability
HILLS_BIN=50                                       # update the time-dependent bias
                                                             # potential every 50 steps
HILLS_H=0.005                                      # height of the Gaussian
HILLS_W=0.05                                       # width of the Gaussian
##############################################################################
RANDOM_SEED = 311137787 0 0 

# MLFF tags
ML_LMLFF         = .TRUE.
ML_MODE          =  RUN
ISIF=2

ML_ESTBLOCK = 20
ML_OUTBLOCK = 20
