# ----------------- Init Section -----------------

include "solvent.in.init"


# ----------------- Atom Definition Section -----------------

read_data "system.data"

# ----------------- Settings Section -----------------

include "solvent.in.settings"


# ----------------- Charges Section -----------------

include "solvent.in.charges"


# ----------------- Run Section -----------------


 thermo 100
 # minimize 1.0e-5 1.0e-7 1000 10000

 timestep 1.0

 thermo_style custom step temp press density

 fix fxLAN all langevin 300.0 300.0 5000 48279
 fix fxNVE all nve/limit 0.1  #(<--needed by fix langevin)
 dump 4a all custom 100 obs.dump id mol type xu yu zu
 run   10000

 unfix fxLAN
 unfix fxNVE
 
 fix fxshake all shake 0.0001 20 0 b 9 a 17 

 fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
 #fix  fxnvt all nvt temp 300 300 100
 thermo 100 
 run 10000
	
 #unfix fxnvt

 
 #fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0

 #run 10000