Nuclephile Substitution CH3Cl - BM: Difference between revisions
| Line 42: | Line 42: | ||
# compute free-energy gradient | # compute free-energy gradient | ||
############################################################################## | ############################################################################## | ||
*The setting {{TAG|LBLUEOUT}}=''.TRUE.'' tells VASP to write out the information needed for the computation of free energies. | |||
== Download == | == Download == | ||
Revision as of 09:01, 3 October 2019
Overview >Liquid Si - Standard MD > Liquid Si - Freezing > Nucleophile Substitution CH3Cl - Standard MD > Nuclephile Substitution CH3Cl - mMD1 > Nuclephile Substitution CH3Cl - mMD2 > Nuclephile Substitution CH3Cl - mMD3 > Nuclephile Substitution CH3Cl - SG > Nuclephile Substitution CH3Cl - BM > List of tutorials
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 ##############################################################################
- The setting LBLUEOUT=.TRUE. tells VASP to write out the information needed for the computation of free energies.
Download
Overview >Liquid Si - Standard MD > Liquid Si - Freezing > Nucleophile Substitution CH3Cl - Standard MD > Nuclephile Substitution CH3Cl - mMD1 > Nuclephile Substitution CH3Cl - mMD2 > Nuclephile Substitution CH3Cl - mMD3 > Nuclephile Substitution CH3Cl - SG > Nuclephile Substitution CH3Cl - BM > List of tutorials