# polymer-thf 
# the thf will be the 'diffusant' for the purposes of these sims

read_restart   ../../npt.rst

neigh_modify   delay 0 every 1 check yes
kspace_style   pppm 1.0e-4



thermo_style   custom step vol etotal temp press
thermo_modify  line one
thermo         10
thermo_modify  flush yes

timestep 4.0
run_style respa 4 2 2 2 inner  2 4.5 6.0 middle  3 8.0 10.0  outer 4

group          mobile union all
group		   diffusant molecule  <= 25		#ie 25 thf molecs 
group		   background molecule >= 26		#ie 3 poly molecs 

#dump  		   dumpdiff diffusant  xyz 50 diffusant.xyz 
dump  		   dumpdiff diffusant  custom 50 dumpdiff.lammpstrj id type xu yu zu vx vy vz

##################
## 	   NVT		##
##################

fix            1 mobile nvt temp 310 310 10.0 

restart  	   1000000 nvt1.rst nvt2.rst
velocity       mobile create 310 1308842890 mom yes rot yes dist gaussian

run            500