Nuclephile Substitution CH3Cl - BM

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Task

In this example the nucleophile substitution of a Cl- by another Cl- in CH3Cl is simulated using bluemoon sampling.

Input

POSCAR

In the blue moon sampling method several POSCAR files are used for different values of the collective variable.

Click to show/POSCARs

KPOINTS

Automatic
 0
Gamma
 1  1  1
 0. 0. 0.
  • For isolated atoms and molecules interactions between periodic images are negligible (in sufficiently large cells) hence no Brillouin zone sampling is necessary.

INCAR

PREC=Low
EDIFF=1e-6
LWAVE=.FALSE.
LCHARG=.FALSE.
NELECT=22
NELMIN=4
LREAL=.FALSE.
ALGO=VeryFast
ISMEAR=-1
SIGMA=0.0516

############################# MD setting #####################################
IBRION=0                                           # MD simulation
NSW=1000                                           # number of steps
POTIM=1                                            # integration step
TEBEG=600                                          # simulation temperature
MDALGO=11                                          # Andersen thermostat
ANDERSEN_PROB=0.10                                 # collision probability
LBLUEOUT=.TRUE.                                    # write down output needed to 
                                                             # compute free-energy gradient
##############################################################################

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