#BIOSYM btcl 3
#
#  Input File For Discover Generated By Materials Studio
#  Input Client Model Document: C:Documents and SettingssasakiMy DocumentsMaterials Studio ProjectsUntitled0109 FilesDocuments3D Atomistic.xsd
#  Job: [MTG9C] - 3D Atomistic Disco Min
#
  autoEcho off
#
# Begin Forcefield Section
  begin forcefield = compass

# File setup
      set file [open energy_table.out w]

# Nonbond section:
  forcefield nonbond
      -separate_coulomb
    vdw
    summation_method = atom_based
      cutoff = 9.50
      spline_width = 1.00
      buffer_width = 0.50
    coulomb
    dielectric_value = 1.0

# End Forcefield Section
#

# Minimization Section: All-trans
  minimize
    method = newton
    iteration_limit = 5000
         sd
            convergence = 1000.0000000
            line_search_precision = 0.5000000
         cg
            convergence = 10.0000000
            line_search_precision = 0.5000000
            method = fletcher
         newton
            convergence = 0.1000000
            line_search_precision = 0.5000000
            max_atoms = 200
            method = bfgs

        set energyValue_all_trans [energy]

#set restraint
   restraint create rst1 torsion cn
   restraint create rst2 torsion cc
 restraint scale rst1 1000
 restraint scale rst2 1000

#increment
$k = 5

       for {$i = 0+$k} {$i < 361-$k} {incr i $k} {
 for  {$j = 0+$k } {$j < 361-$k} {incr j $k}  {

   molGeom set torsion $i cn
     molGeom set torsion $j cc

   restraint target rst1 $i
   restraint target rst2 $j

# Minimization Section:
  minimize
    method = newton
    iteration_limit = 5000
         sd
            convergence = 1000.0000000
            line_search_precision = 0.5000000
         cg
            convergence = 10.0000000
            line_search_precision = 0.5000000
            method = fletcher
         newton
            convergence = 0.1000000
            line_search_precision = 0.5000000
            max_atoms = 200
            method = bfgs

        set energyValue [energy]

    molGeom get torsion phi cn
 molGeom get torsion psi cc
#cc

 $delta_E = $energyValue - $energyValue_all_trans
        puts $file "[format "%5i%5i%12.5f" $i $j  $delta_E]   [object phi]   [object psi]"

#
# Write coordinate file:
}
puts $file ""
}