* This file is mini.inp
* Energy minimization script 
* Uses combined protein sugars parameter file, amino and ARA RTF's
* Nonbonded parameters from proteins parameters file
*

!open and read protein and ligand RTF files
open read card unit 20 name "top_all22_prot.inp" 
read rtf card unit 20
close unit 20

open read card unit 21 name "LIGAND.RTF"
read rtf card unit 21 appe
close unit 21

!open and read combined protein carbohydrate parameter file
open read card unit 20 name "par_prot_sugar.inp" 
read param card unit 20
close unit 20

!open and read psf file
open read unit 20 card name "cplw.psf"
read psf unit 20 card
close unit 20

 
!open and read coordinates file
open read unit 20 card name "cplw.crd"
read coor card unit 20
close unit 20

!update cdie shift vshift cutnb 16.0 inbfrq 10 ihbfrq 0

update nbxmod  5 atom cdiel shift vatom vdistance vswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 

mini abnr nstep 1000 nprint 20

open write unit 20 card name cplwmin.crd
write coor card unit 20
*Minimized coordinates protein, ligand, water, nbonded parameters
*

stop