delete value = filedel keyword valuefiledel = name of delete species output filekeyword = specieslist or masslimitspecieslist value = Nspecies Species1 Species2 ...Nspecies = number of species in listmasslimit value = massmin massmaxmassmin = minimum molecular weight of species to deletemassmax = maximum molecular weight of species to delete
fix 1 all reaxff/species 1 100 100 species.out delete species.del specieslist 2 CO CO2fix 1 all reaxff/species 1 100 100 species.out delete species.del masslimit 0 50units realatom_style chargeread_data H2_O2.datapair_style reaxff NULLpair_coeff * * ffield.reax.cho H Ofix q all qeq/reax 1 0.0 10.0 1e-6 reaxffneighbor 2 binneigh_modify every 10 delay 0 check notimestep 0.25dump 1 all atom 100 mini.xyzminimize 1e-8 1e-8 10000 10000undump 1reset_timestep 0velocity all create 1000 98981fix 2 all reaxff/species 1 100 100 species.out element H O delete species.del specieslist 1 H2Odump 1 all atom 100 nvt.xyzfix 1 all nvt temp 1000 1000 25run 10000
Timestep H2O100 9200 1300 1400 2500 3700 1800 3900 11000 1
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