start .NaK

prepare
 system NaK
 free
 modify atom 1:Na final type K
 solvate cube 2.0
 write NaK_em.rst
end

task prepare

md
 system NaK_em
 sd 100
end

task md optimize

prepare
 system NaK
 read NaK_em.qrs
 write NaK_md.rst
end

task prepare

md
 system NaK_md
 data 1000
 isotherm
 isobar
 print step 100 stat 1000
 record rest 1000
end

task md dynamics

prepare
 system NaK
 read NaK_md.rst
 write NaK_ti.rst
end

task prepare

md
 system NaK_ti
 new forward 21
 data 1000
 isotherm
 isobar
 print step 100 stat 1000
 record rest 1000 free 1000
end

task md thermodynamics
