*File
*

open read unit 11 card name toppar_water_ions.str
stream unit 11

open read unit 12 card name water_ions.psf
read psf card unit 12
 
open read unit 12 card name water_ions.crd
read coor card unit 12
 
crystal define cubi 31.1032 31.1032 31.1032 90 90 90
crystal build cutoff 15 nope
image byres xcen 0.0 ycen 0.0 zcen 0.0 sele all end

coor init 
open read unit 12 card name water_ions_min.crd
read coor card unit 12

shake bonh param sele segid wat end
shake bonh param nores sele segid hydr end sele atom hydr * H3 end
donor remove sele atom WAT * H* end
hbonds cuthb 2.9 cuthba 40 ihbfrq 10
 
open write unit 50 card name ../out/water_ions.out.rst
open write unit 51 file name ../out/water_ions.out.dcd

mini abnr nstep 300

dynamics CPT timestep 0.002 nstep 1500 nprint 10 iprfrq 1000 -
      PCONST PINT pmass 400.0 PREF 1.0 PGAMMA 20.0 -
      TCONS hoover TBATH 300.0 reft 300.0 tmass 1000. firstt 300.0 finalt 300.0 -
      iasors 1 iasvel 1 ichecw 0 isvfrq 1000 iunre 49 iunwri 50 iuncrd 51 nsavc 1 -
      inbfrq -1 imgfrq -1 ihtfrq 0 ieqfrq 0 echeck 0 twindh 100.0 twindl -100.0 -
      EWALD PMEWald KAPPa 0.34 ORDEr 6 FFTX 32 FFTY 32 FFTZ 32 QCOR 0.0 NTRFRQ 1000 - 
      CTOFNB 12.0 CUTNB 14.0 CUTIM 15.0 iseed 87906961 37859501 83395875 39308697

open write unit 12 card name ../out/water_ions.out.crd
write coor card unit 12

stop