PRNLEV 3


open read card name toph19_eef1.inp unit 3
 read rtf card unit 3
close unit 3

open read card name param19_eef1.inp unit 4
 read parameter card unit 4  
close unit 4



open read card name peptide.psf unit 20
 read psf card  unit 20
close unit 20


nbond nbxmod 5 atom rdiel shift vatom vdistance vshift -
      cutnb 8.0 ctofnb 7.5 ctonnb 6.5 eps 2.0 e14fac 0.4 wmin 1.5

sasa selection (.not. hydrogen) end

scalar fbeta set 0.15 select all end

MMFP
GEO  sphere harm xref 0.0 yref 0.0 zref 0.0 force 10.0 droff 90 select all end
END

open read card name RestartFile.rst unit 30
open write name ./output/DCDFile.dcd unit 32
open write card name FinalFile.rst unit 31

shake bonh para

dynamics leap langevin rest iseed RandSeed -
 nstep RunLength timestep 0.002  nprint 5000 nsavc 5000 -
 ilbfrq 0 rbuf 0 tbath RepTemp firstt RepTemp finalt RepTemp twindl 0 twindh 0 -
 nsavv 0 inbfrq -1 iprfrq 100 isvfrq RunLength -
 iunrea 30 iunwri 31 iuncrd 32 iunvel -1 kunit -1 -
 iasors 0 iasvel 1 iscvel 0 ichecw 0 echeck 1000


close unit 32
close unit 31
close unit 30

open write card name FinalFile.crd unit 41
 write coordinate card  unit 41
close unit 41

open write card name FinalFile.pdb unit 41
 write coordinate pdb unit 41
close unit 41



stop