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