#! /bin/csh 
cd /home/mnelson/struct_calc/diana/990511/
diana <<EOF
f36g_1a.res           # Results file
                       # Library file
f36g.seq              # Sequence file
f36g.ssa              # Stereospecific assignments file
f36g.upl              # Upper limits file
f36g.lol              # Lower limits file
f36g.aco              # Angle constraints file
*                      # Minimization parameters file (* = default strategy)
                       # Default strategy: first, last level; iteration limits
50 15191               # Number of structures and seed
200.0 3*0.5 5.0 100.0   # Cutoffs: function, upl/lol/vdW/aco, function fraction
f36g_mod1a.upl        # Modified upper limits file
                       # Target function cutoff(s) to exclude "bad" structures
f36g_1a.ovw           # Overview file
ynyny                  # Options: vdW viol., H-bonds, RMSDs, connectivities
                       # RMSD parameters: residue range, segment length
f36g_1a.ang               # Dihedral angles file
f36g_1a.cor               # Cartesian coordinates file
f36g_1a.aco           # Output angle constraints file          
0.1 5 180.0            # Angle constraint cutoffs: f/residue, # struct., width
EOF
cat f36g_1a???.ang >f36g_1a.ang
rm f36g_1a???.ang

diana <<EOF
f36g_1b.res           # Results file
                       # Library file
f36g.seq              # Sequence file
f36g.ssa              # Stereospecific assignments file
f36g.upl              # Upper limits file
f36g.lol              # Lower limits file
f36g_1a.aco           # Angle constraints file
*                      # Minimization parameters file (* = default strategy)
                       # Default strategy: first, last level; iteration limits
f36g_1a.ang           # Number of structures and seed
175.0 3*0.5 5.0 100.0   # Cutoffs: function, upl/lol/vdW/aco, functionfraction
f36g_mod1b.upl        # Modified upper limits file
                       # Target function cutoff(s) to exclude "bad" structures
f36g_1b.ovw           # Overview file
ynyny                  # Options: vdW viol., H-bonds, RMSDs, connectivities
                       # RMSD parameters: residue range, segment length
f36g_1b.ang           # Dihedral angles file
f36g_1b.cor           # Cartesian coordinates file
f36g_1b.aco           # Output angle constraints file
0.1 5 180.0            # Angle constraint cutoffs: f/residue, # struct., width
EOF
cat f36g_1b???.ang >f36g_1b.ang
rm f36g_1b???.ang
 
diana <<EOF
f36g_1c.res           # Results file
                       # Library file
f36g.seq              # Sequence file
f36g.ssa              # Stereospecific assignments file
f36g.upl              # Upper limits file
f36g.lol              # Lower limits file
f36g_1b.aco           # Angle constraints file
*                      # Minimization parameters file (* = default strategy)
                       # Default strategy: first, last level; iteration limits
f36g_1b.ang           # Number of structures and seed
150.0 3*0.5 5.0 100.0   # Cutoffs: function, upl/lol/vdW/aco, functionfraction
f36g_mod1c.upl        # Modified upper limits file
                       # Target function cutoff(s) to exclude "bad" structures
f36g_1c.ovw           # Overview file
ynyny                  # Options: vdW viol., H-bonds, RMSDs, connectivities
                       # RMSD parameters: residue range, segment length
f36g_1c.ang           # Dihedral angles file
f36g_1c.cor           # Cartesian coordinates file
f36g_1c.aco           # Output angle constraints file
0.1 5 180.0            # Angle constraint cutoffs: f/residue, # struct., width
EOF
cat f36g_1c???.ang >f36g_1c.ang
rm f36g_1c???.ang

diana <<EOF
f36g_1d.res           # Results file
                       # Library file
f36g.seq              # Sequence file
f36g.ssa              # Stereospecific assignments file
f36g.upl              # Upper limits file
f36g.lol              # Lower limits file
f36g.aco              # Angle constraints file
*                      # Minimization parameters file (* = default strategy)
                       # Default strategy: first, last level; iteration limits
f36g_1c.ang           # Number of structures and seed
125.0 3*0.5 5.0 100.0    # Cutoffs: function, upl/lol/vdW/aco, functionfraction
f36g_mod1d.upl        # Modified upper limits file
                       # Target function cutoff(s) to exclude "bad" structures
f36g_1d.ovw           # Overview file
ynyny                  # Options: vdW viol., H-bonds, RMSDs, connectivities
                       # RMSD parameters: residue range, segment length
f36g_1d.ang           # Dihedral angles file
f36g_1d.cor           # Cartesian coordinates file
f36g_1d.aco           # Output angle constraints file
0.1 5 180.0            # Angle constraint cutoffs: f/residue, # struct., width
EOF
cat f36g_1d???.ang >f36g_1d.ang
rm f36g_1d???.ang