# Solvated 5-mer peptide
# Demonstrating temper_npt
units		real
atom_style	full

pair_style	lj/charmm/coul/long 8.0 10.0 10.0
bond_style      harmonic
angle_style     charmm
dihedral_style  charmm
improper_style  harmonic
kspace_style	pppm 0.0001

read_data	data.peptide

neighbor	2.0 bin
neigh_modify	delay 5

timestep	2.0

thermo_style	custom step temp epair emol etotal press density
thermo		50

variable	temper_T world 275 280 285 290 295 300 305 310
variable 	rep world 0 1 2 3 4 5 6 7 
fix		myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000
run		500
temper_npt	2000 100 ${temper_T} myfix 0 58728 1 
fix		2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
group		peptide type <= 12