in.temper_npt
2fe1d1b90451master

in.temper_npt
View Options

			# 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