echo            screen
variable        dcdfreq index 50
variable        outputname index step4.0_minimization 

units           real
boundary        p p p

newton          off
pair_style      lj/charmmfsw/coul/long 10 12
pair_modify     mix arithmetic
kspace_style    pppm 1e-6

atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmmfsw
special_bonds   charmm
improper_style  harmonic
timestep        1

read_data       step3_input.data

neighbor        2 bin
neigh_modify    delay 5 every 1

velocity        all create 298.15 49691 dist gaussian
include         restraints/constraint_angletype

fix             1 all nvt temp 298.15 298.15 100.0

shell           sed -e "s/\$bb/1.0/g" -e "s/\$sc/0.1/g" step3_input.col > restraints/${outputname}.col
fix             restraint all colvars restraints/${outputname}.col output ${outputname}

thermo          ${dcdfreq}
thermo_style    custom step time xlo xhi ylo yhi zlo zhi etotal pe ke temp press ebond eangle edihed eimp evdwl ecoul elong temp vol 
dump            1 all dcd ${dcdfreq} ${outputname}.dcd
dump_modify     1 unwrap yes

min_style       cg
minimize        0.0 1.0e-6 10000 20000

write_dump      all custom ${outputname}.dump id type x y z vx vy vz ix iy iz
write_data      ${outputname}.data