#

# enable GPU package from within the input:
package gpu 0 pair/only on
suffix gpu

units           real
neighbor        2.5 bin
neigh_modify    delay 1 every 1 

atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmm
improper_style  harmonic

pair_style      lj/charmm/coul/long 8 10
pair_modify     mix arithmetic
special_bonds   charmm
read_data       data.deca-ala-solv

group peptide   id <= 103
fix             rigidh all shake 1e-6 100 1000 t 1 2 3 4 5 a 23

thermo          100
thermo_style    multi
timestep        2.0
kspace_style    pppm 1e-5

fix             ensemble all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 0.2

# IMD setup.
fix  comm       peptide imd 5678 unwrap on trate 10

run 5000000