Nuclephile Substitution CH3Cl - BM: Difference between revisions
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<div class="toccolours mw-customtoggle-script">'''Click to show/POSCARs'''</div> | <div class="toccolours mw-customtoggle-script">'''Click to show/POSCARs'''</div> | ||
<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{ | <div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:POSCAR_CH3Cl_BM}}</div> | ||
=== {{TAG|KPOINTS}} === | === {{TAG|KPOINTS}} === | ||
Revision as of 08:59, 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 ##############################################################################
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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