* Generate PSF and CHARMM coordinate set for
*

!bomlev -10
!wrnlev -10
!prnlev 10

set name "helix"

! Read in Topology and Parameter files

open unit 1 card read name "../lib/toph19_eef1.1.inp"
read RTF card unit 1
close unit 1

open unit 1 card read name "../lib/param19_eef1.1.inp"
read PARA card unit 1
close unit 1

!- - - - - - - - - - - - - - - - - - - - - - - - - - - -
! 1/ Generate protein - Chain A
!Read sequence from the PDB coordinate file
open unit 1 form read name "../coor/helix.pdb"
read sequ pdb unit 1
close unit 1

! now generate the PSF and also the IC table (SETU keyword)
generate prot first nter last cter setup

!patch disu prot  6 prot 120
!patch disu prot 28 prot 111
!patch disu prot 61 prot  73
!patch disu prot 77 prot  91


! read in pdb coordinate file
open unit 1 form read name "../coor/helix.pdb"
read coor pdb unit 1
close unit 1

ic para
ic build

coor init sele type H* end
hbuild


!- - - - - - - - - - - - - - - - - - - - - - - - - - - -
! 2/ Generate sola
!Read sequence from the PDB coordinate file
!open unit 1 form read name "../coor/sol_1f6r.pdb"
!read sequ pdb append unit 1
!close unit 1

! now generate the PSF and also the IC table (SETU keyword)
!generate sola noang nodihe

! read in pdb coordinate file
!open unit 1 form read name "../coor/sol_1f6r.pdb"
!read coor pdb append unit 1
!close unit 1

!ic para
!ic build

!coor init sele type H* end
!hbuild



!----------------------------------------------------
! write out the protein structure file (psf) and
! the coordinate file in pdb format.

open unit 1 name ../lib/@name_allh.psf write formatted
write psf card unit 1
* Tubby from helix.pdb
*

open unit 1 name ../lib/@name_allh.xplor.psf write formatted
write psf xplor card unit 1
* Tubby from helix.pdb
*

open unit 1 card write name ../coor/@name_allh.pdb
write coor pdb unit 1
* Tubby from helix.pdb
*
close unit 1

open unit 1 card write name ../coor/@name_allh.crd
write coor card unit 1
* Tubby from helix.pdb
*
close unit 1

stop