* Build a model compound blocked with ACE and CT3
*

set name = lys
set resname = lys
set topfile = toppar/top_all22_prot_cmap_phmd.inp
set parfile = toppar/par_all22_prot_cmap_phmd.inp
!set gbradius = toppar/radius_gbsw.str

! read topology and parameter files
! ---------------------------------
open unit 1 read form name @topfile
read rtf card unit 1
close unit 1

open unit 1 read form name @parfile
read param card unit 1
close unit 1

! read sequence
! -------------
read sequ @resname 1

! generate chain and use autogen to clean up extra dihedrals
! ----------------------------------------------------------
generate @name first ace last ct3 setup

! ic build
! --------
ic para all
ic seed 1 n 1 ca 1 c
ic build

! write psf, crd and pdb files
! -----------------------------
open unit 1 write card name struct/@{name}.psf
write psf card unit 1
close unit 1

open write unit 1 card name struct/@{name}.crd
write coor card unit 1
close unit 1

open write unit 1 card name struct/@{name}.pdb
write coor pdb unit 1
close unit 1

stop