* 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 90 prot 122
!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