memory total 800 Mb verify

start crown

prepare
 system crown_setup
 new_top
 free
 modify atom 7:Na initial type Na final type K
 solvate cube
 write crown_setup.rst
end

#task prepare

md
 system crown_md
 data 50000 step 0.001
 cutoff 1.2
 isotherm 298.15 trelax 0.1 0.1
 print step 100 stat 1000
 update pairs 10 center 10
 record rest 1000 prop 10
end

#task md dynamics

#stop
#task shell "cp crown_md.rst crown_ti.rst"

# Now run the Free-energy calculation with 21
# lambda windows
md
 system crown_ti
 new forward 11 of 11
 step 0.002 equil 1000 data 2000 over 2000
 cutoff 0.9
 isotherm 298.15 trelax 0.1 0.1
 print step 100 stat 1000
 update pairs 5 center 1 long 1
 record rest 0 prop 10
end

task md thermodynamics
