#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 scale rst1 1000

#increment
$k = 1

for {$i = 0} {$i < 360.1} {incr i $k} {

molGeom set torsion $i cn
restraint target rst1 $i

# 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

#cc

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

#
# Write coordinate file:
}