*Generate PSF set for cedric system
*

bomblev -2

$SET$

! Read in Topology and Parameter files
$LIB$                                                                                

! Read sequence from the CRD coordinate file
open unit 1 card read name @path/scr/@rep/cedric-p.conf_@conf-cha.crd.his
read sequ coor unit 1

! now generate the PSF and also the IC table (SETU keyword)
generate b setu

! Read sequence from the CRD coordinate file
open unit 1 card read name @path/scr/@rep/cedric-s.conf_@conf-cha.crd.his
read sequ coor unit 1
                                                                                
! now generate the PSF and also the IC table (SETU keyword)
generate c setu

! Read sequence from the CRD coordinate file
open unit 1 card read name @path/scr/@rep/cedric-t.conf_@conf-cha.crd.his
read sequ coor unit 1
                                                                                
! now generate the PSF and also the IC table (SETU keyword)
generate d setu

! Read sequence from the CRD coordinate file
open unit 1 card read name @path/scr/@rep/cedric_cfb.conf_@conf-cha.crd.his
read sequ coor unit 1
                                                                                
! now generate the PSF and also the IC table (SETU keyword)
generate e setu


! Read sequence from the CRD coordinate file
 open unit 1 card read name @path/scr/@rep/cedric_rcfb.conf_@conf-cha.crd.his
 read coor card unit 1
 close unit 1

! Join the proteic chains and the ligand into one chain
join B C renu
join B D renu
join B E renu


! print all coordinates:  undefined coordinates are indicated as
! 9999.00
                                                                                
print coor
                                                                                
! write out the protein structure file (psf).
                                                                                
open write formatted unit 27 name @path/scr/@rep/cedric_rcfb.conf_@conf.dyna_desolv.psf
write psf card unit 27
* PSF for cedric protein

! write out the protein structure file (pdb).
                                                                                
open write formatted unit 10 name @path/scr/@rep/cedric_rcfb.conf_@conf.pdb
write coor pdb unit 10
* PDB for cedric protein


stop