in.deca-ala_imd-gpu
a2ea5509ff14lammm-master

in.deca-ala_imd-gpu
View Options

			#
			units real
			neighbor 2.5 bin
			neigh_modify delay 1 every 1
			newton off

			atom_style full
			bond_style harmonic
			angle_style charmm
			dihedral_style charmm
			improper_style harmonic

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

			fix 0 all gpu force/neigh 0 0 1.0

			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/gpu 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